Bottom-up modelling of charge transport in organic semiconductors
|
|
- Felicity Stafford
- 5 years ago
- Views:
Transcription
1 Bottom-up modelling of charge transport in organic semiconductors David L. Cheung Department of Chemistry & Centre for Scientific Computing University of Warwick LCOPV 2010 Boulder 7th-10th August 2010
2 Acknowledgements People Alessandro Troisi, David McMahon Denis Andrienko (MPI Mainz) Guido Raos (Milan) Sara Fortuna, Dan Jones, Tao Lui, Natalie Martsinovich, Emanuele Maggio, Jack Sleigh (Troisi group) Computers Money Centre for Scientific Computing, University of Warwick EPSRC ERC (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
3 Outline 1 Introduction 2 Charge transport in polymer semiconductors 3 Modelling PCBM 4 Conclusions and outlook (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
4 Organic semiconductors Organic semiconductors crystalline organics (e.g. pentacene) polymer semiconductors liquid crystals Large-area/flexible electronic devices lighting displays photovoltaics (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
5 Organic semiconductors Compared to inorganic materials, organic electronics have the potential to tailor-make compounds for diverse applications we can make any material we want BUT Relationship between structure and property (charge mobility) not known we don t know what we want to make DLC & A Troisi PCCP 2008 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
6 Organic semiconductors Compared to inorganic materials, organic electronics have the potential to tailor-make compounds for diverse applications we can make any material we want BUT Relationship between structure and property (charge mobility) not known we don t know what we want to make Need to understand charge transport mechanism interplay between electronic & nuclear degrees of freedom disorder (static & dynamic) morphology DLC & A Troisi PCCP 2008 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
7 Molecular modelling of organic electronics Charge transport is intrinsically quantum solid-state physics/ quantum chemistry Organic materials are soft (classical) molecular simulations Morphology is important coarse-grained simulations Linking across length/ timescales (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
8 Model systems Most investigated organic photovoltaic mixture P3HT PCBM Use combined MD/QC modelling to study mechanism of charge transport in these model systems MD simulations to study microstructure/morphology use representative MD configurations as input to QC calculations (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
9 Outline 1 Introduction 2 Charge transport in polymer semiconductors Microstructure Transport mechanism Connection to phenomenological models 3 Modelling PCBM 4 Conclusions and outlook (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
10 Why study P3HT? Crystalline P3HT forms well-defined lamellar structure high degree of structural order Electronic properties described by models for disordered materials charge transport described by hopping models optical properties: polaron models Where s the disorder? (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
11 MD simulations Classical MD simulations of crystalline P3HT 12 chains, 40 rings per chain (Mw 6700 Da) Marcon-Raos/OPLS forcefield Anisotropic-NPT MD simulations Simulation lengths up to 5 ns multiple short simulations (0.3-1 ns) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
12 Microstructure Dihedral angle distributions System well ordered up to 500 K P(φ 1 ) Ring-ring T=100 K T=300 K Ring-tail type-ii (low-molar mass) polymorph Unremarkable dihedral angle distributions Long range order in the dihedrals Dynamic disorder not important Signs of static disorder P(φ 2 ) φ / degrees φ i / degrees Dihedral angle time series DLC, DP McMahon, & A Troisi JPCB t / ns (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
13 Charge carrier wavefunction Quantum chemical calculations reveal long lived traps HOMO density (from AM1 calculations) at different times t 1 t 2 DLC, DP McMahon, & A Troisi JACS 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
14 Classification of states States classified by... localization time dependence persistent (29%), non-persistent, double (or more) persistent DLC, DP McMahon, & A Troisi JACS 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
15 Where does it trap? Localized traps HOMO localized on planar segments Trap depth > k B T E HOMO E HOMO 1 localized: ± ev non-localized: ± ev DLC, DP McMahon, & A Troisi JACS 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
16 What about polarons? Charge localized by static disorder further localized by electron-phonon coupling In P3HT both deformations are co-operative - molecular planarized by excess charge DLC, DP McMahon, & A Troisi JACS 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
17 Phenomenological models Top-down modelling - device physics 1 Assume transport model (e.g. GDM) number of free parameters, e.g. density of states, transfer integrals 2 Fit parameters to experimental measurements 3 Calculate charge mobility using KMC/Master equation Can estimate key parameters from MD/QC calculations N Tessler et al, Adv Mater 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
18 Density of states Distribution of site energies Edge fit by double Gaussian width of dominant Gaussian 0.1 ev DLC, DP McMahon, & A Troisi JACS 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
19 Transfer integrals Between chains t(r): average transfer integral between rings of separation r t (r) / ev H/H H-1/H H/H-1 H-1/H r / A t generally decreases with distance r / A peak in HOMO-1/HOMO-1, HOMO/HOMO-1, HOMO-1/HOMO transfer integrals at r 5 Å DLC, DP McMahon, & A Troisi JPCB 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
20 Beyond GDM Non-monotonic behaviour of transfer integrals not seen in models such as GDM Strong coupling between ring separation and orientations p 1 (r) = u 1.u 2 r P (r) p 1 (r) r / A close approach between S and C-C bond on rings on adjacent chains (overlap of HOMO-1) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
21 Outline 1 Introduction 2 Charge transport in polymer semiconductors 3 Modelling PCBM Microstructure Electronic states and disorder Localization 4 Conclusions and outlook (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
22 What is PCBM? [6, 6]-phenyl-C 61 -butyric acid methyl ester fullerene derivative organic electron acceptor side chain: solubility, little (direct) effect on charge transport Little studied as a stand-alone material partially disordered, nanocrystalline unknown electronic structure in condensed phase (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
23 MD simulations Simulate 108 PCBM molecules Initial configuration from low temperature (T 90 K) crystal structure orthorhombic crystal 3x3x3 supercell OPLS force field Simulation lengths up to 2.5 ns (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
24 Microstructure & morphology System forms partially ordered, zig-zag layer structure Radial distribution functions 8 Fullerene-fullerene Benzene-benzene 1.5 g(r) Fullerene-benzene r / A o similar to experimental crystal structure fullerene-fullerene separation 10 Å benzene-benzene separation ( 6 Å) larger than in typical organic crystals ( 3.4 Å) DLC & A Troisi JPCC ASAP (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
25 Distribution of overlaps Spatial distribution of overlap between LUMOs 0.01 Histograms of LUMO overlaps between neighbouring molecules 0.03 < S t (r) > P( S t ) r / A o exponential decay with separation independent of T S t log-normal distribution Largest and 2nd largest overlaps per molecule DLC & A Troisi JPCC ASAP (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
26 Density of states LUMO density of states 0.01 DOS(E) E / Hartree three peaks (at LUMO energies for isolated molecules) first peak width approx 0.02 ev DLC & A Troisi JPCC ASAP (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
27 What are the states? Localization characteristics Lα localization length spread (# of molecules containing 90% of density) L α / A o Spread/N E / Hartree E / Hartree Rapid changes in localization behaviour of closely spaced states DLC & A Troisi JPCC ASAP (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
28 What are the states? E = Hartree E = Hartree E = Hartree E = Hartree E = Hartree E = Hartree DLC & A Troisi JPCC ASAP (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
29 Why does it localize? Energy difference between molecules (diagonal disorder) distribution of site energies has standard deviation 0.5kB T Electron-phonon coupling ZPE larger than energy difference at transition state Electronic disorder (off-diagonal) DLC & A Troisi JPCC ASAP (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
30 Conclusions Combination of classical and quantum modelling provides a powerful method for the study of the charge transport in soft materials interplay of nuclear and electronic degrees of freedom disorder - dynamic and static Polymer semiconductors combination of MD/QC calculations used to infer charge transport mechanism transfer integrals calculated from MD trajectories show more complex distributions then assumed in charge transport models Organic electron acceptors large differences in localization between different electronic states localization largely due to electronic disorder Further reading D. L. Cheung, D. P. McMahon, and A. Troisi, J Phys Chem, 113, 9393 (2009) D. L. Cheung, D. P. McMahon, and A. Troisi, J Am Chem Soc, 131, (2009) D. L. Cheung and A. Troisi, J Phys Chem C ASAP (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
31 Outlook Bottom-up modelling, from molecular to device scale Classical MD Quantum chemistry Localization DOS Transfer integrals Quantum Dynamics Coarse-grained simulations Device modelling (e.g. Kinetic MC, master equation) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
32 Outlook Bottom-up modelling, from molecular to device scale Classical MD Quantum chemistry Localization DOS Transfer integrals Quantum Dynamics Coarse-grained simulations Device modelling (e.g. Kinetic MC, master equation) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
33 Interfaces in OPV Mixtures Interface microstructure and morphology atomistic study of P3HT:PCBM interface (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
34 Outlook Bottom-up modelling, from molecular to device scale Classical MD Quantum chemistry Localization Transfer integrals DOS Quantum Dynamics Coarse-grained simulations Device modelling (e.g. Kinetic MC, master equation) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
35 Quantum dynamics Conformational disorder in discotic liquid crystal (HBC) timescale of electronic motion timescale of nuclear motion Develop simplified semi-classical model using MD data Langevin dynamics - friction coefficient γ (captures neglected degrees of freedom) numerically integrate propogate the wavefunction Calculated charge mobility µ = 2.4 cm 2 V 1 s 1 (c.f. experimental µ 0.5 cm 2 V 1 s 1 ) A Troisi, DLC, & D Andrienko PRL 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
36 Outlook Bottom-up modelling, from molecular to device scale Classical MD Quantum chemistry Localization DOS Transfer integrals Quantum Dynamics Coarse-grained simulations Device modelling (e.g. Kinetic MC, master equation) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
37 Coarse-grain simulations DPD simulations of PATs Phase behaviour determined by molecular architecture A m B n Lamellar [A 1 B 1 ] and inverted hexagonal phases [A 2 B 1 ] A m (B n ) 2 Lamellar [A 1 (B 1 ) 2 ] and hexagonal phases [A 1 (B 2 ) 2 ] Relationship between side chain length/density and phase behaviour agrees with experiment DLC & A Troisi PCCP 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
38 Outlook Bottom-up modelling, from molecular to device scale Classical MD Quantum chemistry Localization DOS Transfer integrals Quantum Dynamics Coarse-grained simulations Device modelling (e.g. Kinetic MC, master equation) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
39 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
40 Possible transport mechanisms 1 Hopping between localized states (Variable Range Hopping) 2 Distortion drags charge carrier (Conformationally gated transport) 3 Excitation from localized to delocalized state (Mobility edge) (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
41 Top-down modelling Device physics 1 Assume transport model (e.g. GDM) number of free parameters 2 Fit parameters to experimental measurements 3 Calculate charge mobility using KMC/Master equation No clear relationship between molecular structure and model parameters not predictive Instead of imposing a transport model from above, use theory to study systems in microscopic detail and infer charge transport behaviour bottom-up modelling (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
42 Phenomenological theories? Phenomenological theories assume forms for density of states, distribution of transfer integrals... Density of states Transfer integrals 0.2 HOMO/HOMO HOMO-1/HOMO HOMO/HOMO-1 HOMO-1/HOMO t / ev r / A DOS edge approximated by double Gaussian width of dominant Gaussian 0.1 ev Non-monotonic behaviour of t contrary to common assumptions DLC, DP McMahon, & A Troisi JACS 2009; JPCB 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
43 Transfer integrals Distribution of intrachain transfer integrals HOMO/HOMO, HOMO/HOMO-1, HOMO-1/HOMO, HOMO-1/HOMO K (left), 300 K (right) HOMO/HOMO transfer integral very much larger than the others ( 1.10 ev) DLC, DP McMahon, & A Troisi JPCB 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
44 Overlap computation PCBM too large for traditional QC calculations even semi-empirical calculations too expensive approx 75 seconds per pair, 1.4 million pairs Implement reduced QC analysis 1 get standard structure and MOs (ZINDO) for isolated molecule 2 for each pair of molecules superimpose standard structure/mo 3 find atoms in these standard structures within 7.2 Å 4 compute overlap between these atoms (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
45 Interstate coupling Coupling between different states H ij (t) / ǫ i ǫ j For each state i plot the H ij (t) and R ij against ǫ i ǫ j for j with the strongest coupling 6 40 < H ~ ij > / 10-4 Hartree 4 2 R ij / A o ε i -ε j / 10-4 Hartree Strongest coupling typically between states with small energy differences small separations DLC & A Troisi JPCC ASAP ε i -ε j / 10-4 Hartree (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
46 Dynamic and static disorder Localization may occur due to static disorder grain boundaries chamical defects Organic materials bound by soft van der Waals forces disorder induced by thermal motion (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
47 From molecular crystals to polymers Increasing γ leads to transition from dynamic to static disorder DOS independent of γ low γ intermediate γ Time evolution of wavefunction large γ A Troisi & DLC JCP 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
48 Properties of the transition Scaling mobility by temperature T A Troisi & DLC JCP 2009 (University of Warwick) Charge transport in organic semiconductors LCOPV / 46
Charge Extraction from Complex Morphologies in Bulk Heterojunctions. Michael L. Chabinyc Materials Department University of California, Santa Barbara
Charge Extraction from Complex Morphologies in Bulk Heterojunctions Michael L. Chabinyc Materials Department University of California, Santa Barbara OPVs Vs. Inorganic Thin Film Solar Cells Alta Devices
More information6.5 mm. ε = 1%, r = 9.4 mm. ε = 3%, r = 3.1 mm
Supplementary Information Supplementary Figures Gold wires Substrate Compression holder 6.5 mm Supplementary Figure 1 Picture of the compression holder. 6.5 mm ε = 0% ε = 1%, r = 9.4 mm ε = 2%, r = 4.7
More informationCharge mobility of discotic mesophases: a multiscale quantum/
Charge mobility of discotic mesophases: a multiscale quantum/classical study Max Planck Institute for Polymer esearch LEA meeting Fundamental and Applied Macromolecular Science: Toward ext Generation Materials
More informationOrganic Electronic Devices
Organic Electronic Devices Week 5: Organic Light-Emitting Devices and Emerging Technologies Lecture 5.5: Course Review and Summary Bryan W. Boudouris Chemical Engineering Purdue University 1 Understanding
More information(2008) : 10 (39) ISSN
Cheung, David and Troisi, Alessandro (2008) Modelling charge transport in organic semiconductors : from quantum dynamics to soft matter. Physical Chemistry Chemical Physics, 10 (39). pp. 5941-5952. ISSN
More informationFrom Order to Disorder
ORGANIC ELECTRONICS Principles, devices and applications Charge Transport D. Natali Milano, 15-18 Novembre 011 From Order to Disorder From delocalized to localized states 1 The Two-Site approximation a,v
More informationCharge Carrier Localization and Transport in Organic Semiconductors: Insights from Atomistic Multiscale Simulations
Charge Carrier Localization and Transport in Organic Semiconductors: Insights from Atomistic Multiscale Simulations Marko Mladenović and Nenad Vukmirović * Organic electronic semiconducting materials exhibit
More informationOrganic Molecular Solids
Markus Schwoerer, Hans Christoph Wolf Organic Molecular Solids BICENTENNIAL BICENTENNIAL WILEY-VCH Verlag GmbH & Co. KGaA VII Contents 1 Introduction 1 1.1 What are Organic Solids? 1 1.2 What are the Special
More informationELEMENTARY BAND THEORY
ELEMENTARY BAND THEORY PHYSICIST Solid state band Valence band, VB Conduction band, CB Fermi energy, E F Bloch orbital, delocalized n-doping p-doping Band gap, E g Direct band gap Indirect band gap Phonon
More informationSupplementary Figures:
Supplementary Figures: dcdtbt vibration spectrum: Ground state blue vs Cation state red Intensity a.u. 1000 1100 1200 1300 1400 1500 1600 1700 Frequency cm^1 dcdtbt vibration spectrum: Ground state blue
More informationSimulating charge transfer in (organic) solar cells
Simulating charge transfer in (organic) solar cells July 24, 2013 Organic solar cells 1 c Fraunhofer ISE Organic solar cells Step 1: Microscopic structure Organic solar cells 1 c Fraunhofer ISE Organic
More informationSupplementary Materials for
advances.sciencemag.org/cgi/content/full/1/11/e1501264/dc1 Supplementary Materials for All-polymeric control of nanoferronics Beibei Xu, Huashan Li, Asha Hall, Wenxiu Gao, Maogang Gong, Guoliang Yuan,
More informationi) impact of interchain interactions
i) impact of interchain interactions multiple experimental observations: in dilute solutions or inert matrices: the photoluminescence quantum yield of a given conjugated polymers can be very large: up
More informationCHARGE CARRIERS PHOTOGENERATION. Maddalena Binda Organic Electronics: principles, devices and applications Milano, November 23-27th, 2015
CHARGE CARRIERS PHOTOGENERATION Maddalena Binda Organic Electronics: principles, devices and applications Milano, November 23-27th, 2015 Charge carriers photogeneration: what does it mean? Light stimulus
More informationConjugated Polymers Based on Benzodithiophene for Organic Solar Cells. Wei You
Wake Forest Nanotechnology Conference October 19, 2009 Conjugated Polymers Based on Benzodithiophene for Organic olar Cells Wei You Department of Chemistry and Institute for Advanced Materials, Nanoscience
More informationVikram Kuppa School of Energy, Environmental, Biological and Medical Engineering College of Engineering and Applied Science University of Cincinnati
Vikram Kuppa School of Energy, Environmental, Biological and Medical Engineering College of Engineering and Applied Science University of Cincinnati vikram.kuppa@uc.edu Fei Yu Yan Jin Andrew Mulderig Greg
More informationTriplet state diffusion in organometallic and organic semiconductors
Triplet state diffusion in organometallic and organic semiconductors Prof. Anna Köhler Experimental Physik II University of Bayreuth Germany From materials properties To device applications Organic semiconductors
More informationInitial Stages of Growth of Organic Semiconductors on Graphene
Initial Stages of Growth of Organic Semiconductors on Graphene Presented by: Manisha Chhikara Supervisor: Prof. Dr. Gvido Bratina University of Nova Gorica Outline Introduction to Graphene Fabrication
More informationSemiconductor Polymer
Semiconductor Polymer Organic Semiconductor for Flexible Electronics Introduction: An organic semiconductor is an organic compound that possesses similar properties to inorganic semiconductors with hole
More informationCharge carriers photogeneration. Maddalena Binda Organic Electronics: principles, devices and applications Milano, November 26-29th, 2013
Charge carriers photogeneration Maddalena Binda Organic Electronics: principles, devices and applications Milano, November 26-29th, 2013 Charge carriers photogeneration: what does it mean? Light stimulus
More informationCharge transport in Disordered Organic Semiconductors. Eduard Meijer Dago de Leeuw Erik van Veenendaal Teun Klapwijk
Charge transport in Disordered Organic Semiconductors Eduard Meijer Dago de Leeuw Erik van Veenendaal eun Klapwijk Outline Introduction: Ordered vs. Disordered semiconductors he field-effect transistor
More informationSinglet fission for solar energy conversion A theoretical insight
Singlet fission for solar energy conversion A theoretical insight David Casanova Quantum Days in Bilbao July 16, 2014 Harvesting Solar Energy Solar energy 1h = 1 year human consumption We use ~ 0.07% Earth
More informationBand Gap Enhancement by Covalent Interactions in P3HT/PCBM Photovoltaic Heterojunction
Journal of the Korean Physical Society, Vol. 57, No. 1, July 2010, pp. 144 148 Band Gap Enhancement by Covalent Interactions in P3HT/PCBM Photovoltaic Heterojunction Xiaoyin Xie, Heongkyu Ju and Eun-Cheol
More informationSupplementary information for the paper
Supplementary information for the paper Structural correlations in the generation of polaron pairs in lowbandgap polymers for photovoltaics Supplementary figures Chemically induced OD 0,1 0,0-0,1 0,1 0,0-0,1
More informationIntroduction to Organic Solar Cells
Introduction to Organic Solar Cells Dr Chris Fell Solar Group Leader CSIRO Energy Technology, Newcastle, Australia Organic semiconductors Conductivity in polyacetylene 1970s Nobel Prize Alan J. Heeger
More informationDynamics of Electrons at Organic/Dielectric Interfaces
Dynamics of Electrons at Organic/Dielectric Interfaces S. Fratini 1 (simone.fratini@grenoble.cnrs.fr) G. Rastelli 1,2, S. Ciuchi 2, A. F. Morpurgo 3 1 LEPES, CNRS Grenoble, France 2 INFM-CNR SMC and Dipartimento
More informationElectronic Structure and Geometry Relaxation at Excited State
Electronic Structure and Geometry Relaxation at Excited State Speaker: Chun I Wang ( 王俊壹 ) 2016.07.14 Structure-Performance Relationship Processing schemes Solvent quality Thermal annealing Blend composition
More informationTheoretical Study of Electric Field-Dependent Polaron-type Mobility in Conjugated Polymers. Helena M. G. Correia, Marta M. D.
Theoretical Study of Electric Field-Dependent Polaron-type Mobility in Conjugated Polymers Helena M. G. Correia, Marta M. D. Ramos Physics Department, University of Minho, Campus de Gualtar, 4710-059 Braga,
More informationBasic Limitations to Third generation PV performance
Basic Limitations to Third generation PV performance Pabitra K. Nayak Weizmann Institute of Science, Rehovot, Israel THANKS to my COLLEAGUES Lee Barnea and David Cahen. Weizmann Institute of Science Juan
More informationorganic semiconductors Henning Sirringhaus
Charge transport physics of highmobility organic semiconductors Henning irringhaus Organic electronics tatus and opportunities OLED Existing markets Emerging applications Advanced prototypes Next generation
More informationMini-project report. Organic Photovoltaics. Rob Raine
Mini-project report Organic Photovoltaics Rob Raine dtp11rdr@sheffield.ac.uk 10/2/2012 ASSIGNMENT COVER SHEET 2010/2011 A completed copy of this sheet MUST be attached to coursework contributing towards
More informationThe Positive Muon as a Probe in Chemistry. Dr. Iain McKenzie ISIS Neutron and Muon Source STFC Rutherford Appleton Laboratory
The Positive Muon as a Probe in Chemistry Dr. Iain McKenzie ISIS Neutron and Muon Source STFC Rutherford Appleton Laboratory I.McKenzie@rl.ac.uk µsr and Chemistry Properties of atoms or molecules containing
More informationControlled healing of graphene nanopore
Controlled healing of graphene nanopore Konstantin Zakharchenko Alexander Balatsky Zakharchenko K.V., Balatsky A.V. Controlled healing of graphene nanopore. Carbon (80), December 2014, pp. 12 18. http://dx.doi.org/10.1016/j.carbon.2014.07.085
More informationThe Current Status of Perovskite Solar Cell Research at UCLA
The Current Status of Perovskite Solar Cell Research at UCLA Lijian Zuo, Sanghoon Bae, Lei Meng, Yaowen Li, and Yang Yang* Department of Materials Science and Engineering University of California, Los
More informationSupplementary Figure 1: Comparison of SE spectra from annealed and unannealed P3HT samples. See Supplementary Note 1 for discussion.
Supplementary Figure 1: Comparison of SE spectra from annealed and unannealed P3HT samples. See Supplementary Note 1 for discussion. Supplementary Figure 2: SE spectra from blend films. a) and b) compare
More informationLecture 11: Potential Energy Functions
Lecture 11: Potential Energy Functions Dr. Ronald M. Levy ronlevy@temple.edu Originally contributed by Lauren Wickstrom (2011) Microscopic/Macroscopic Connection The connection between microscopic interactions
More informationICCP Project 2 - Advanced Monte Carlo Methods Choose one of the three options below
ICCP Project 2 - Advanced Monte Carlo Methods Choose one of the three options below Introduction In statistical physics Monte Carlo methods are considered to have started in the Manhattan project (1940
More information2.626 Fundamentals of Photovoltaics
MIT OpenCourseWare http://ocw.mit.edu 2.626 Fundamentals of Photovoltaics Fall 2008 For information about citing these materials or our Terms of Use, visit: http://ocw.mit.edu/terms. Charge Separation:
More informationCHARGE TRANSPORT ALONG MOLECULAR WIRES
CHARGE TRANSPORT ALONG MOLECULAR WIRES Aleksey Kocherzhenko DelftChemTech Faculty Colloquium / March 9, 2009 DelftChemTech: www.dct.tudelft.nl THREADMILL: www.threadmill.eu The Long Way to a Conventional
More informationSupporting Information for
Supporting Information for Molecular Rectification in Conjugated Block Copolymer Photovoltaics Christopher Grieco 1, Melissa P. Aplan 2, Adam Rimshaw 1, Youngmin Lee 2, Thinh P. Le 2, Wenlin Zhang 2, Qing
More informationPlanar Organic Photovoltaic Device. Saiful I. Khondaker
Planar Organic Photovoltaic Device Saiful I. Khondaker Nanoscience Technology Center and Department of Physics University of Central Florida http://www.physics.ucf.edu/~khondaker W Metal 1 L ch Metal 2
More informationPHASE TRANSITIONS IN SOFT MATTER SYSTEMS
OUTLINE: Topic D. PHASE TRANSITIONS IN SOFT MATTER SYSTEMS Definition of a phase Classification of phase transitions Thermodynamics of mixing (gases, polymers, etc.) Mean-field approaches in the spirit
More informationOrganic solar cells. State of the art and outlooks. Gilles Horowitz LPICM, UMR7647 CNRS - Ecole Polytechnique
Organic solar cells. State of the art and outlooks Gilles Horowitz LPICM, UMR7647 CNRS - Ecole Polytechnique Solar energy Solar energy on earth: 75,000 tep/year 6000 times the world consumption in 2007
More informationSTRUCTURAL AND MECHANICAL PROPERTIES OF AMORPHOUS SILICON: AB-INITIO AND CLASSICAL MOLECULAR DYNAMICS STUDY
STRUCTURAL AND MECHANICAL PROPERTIES OF AMORPHOUS SILICON: AB-INITIO AND CLASSICAL MOLECULAR DYNAMICS STUDY S. Hara, T. Kumagai, S. Izumi and S. Sakai Department of mechanical engineering, University of
More informationFlora Tsourtou & Vlasis G. Mavrantzas. HPC for Innovation: when Science meets Industry, May, Barcelona, Spain
Optimized, Large-scale Monte Carlo and Molecular Dynamics Algorithms for modelling the self-organization of two classes of materials: semifluorinated alkanes & semiconducting polymers based on thiophenes
More informationMolecular Mechanics. I. Quantum mechanical treatment of molecular systems
Molecular Mechanics I. Quantum mechanical treatment of molecular systems The first principle approach for describing the properties of molecules, including proteins, involves quantum mechanics. For example,
More informationDiffusion of Water and Diatomic Oxygen in Poly(3-hexylthiophene) Melt: A Molecular Dynamics Simulation Study
Diffusion of Water and Diatomic Oxygen in Poly(3-hexylthiophene) Melt: A Molecular Dynamics Simulation Study Julia Deitz, Yeneneh Yimer, and Mesfin Tsige Department of Polymer Science University of Akron
More informationHow does a polymer LED OPERATE?
How does a polymer LED OPERATE? Now that we have covered many basic issues we can try and put together a few concepts as they appear in a working device. We start with an LED:. Charge injection a. Hole
More informationChapter 12 - Modern Materials
Chapter 12 - Modern Materials 12.1 Semiconductors Inorganic compounds that semiconduct tend to have chemical formulas related to Si and Ge valence electron count of four. Semiconductor conductivity can
More informationElectronic Structure Models
Electronic Structure Models Hückel Model (1933) Basic Assumptions: (a) One orbital per atom contributes to the basis set; all orbitals "equal" (b) The relevant integrals involving the Hamiltonian are α
More informationSupplementary Figure 1 Scheme image of GIXD set-up. The scheme image of slot die
Supplementary Figure 1 Scheme image of GIXD set-up. The scheme image of slot die printing system combined with grazing incidence X-ray diffraction (GIXD) set-up. 1 Supplementary Figure 2 2D GIXD images
More informationMolybdenum Sulfide based electronics. Gotthard Seifert Physikalische Chemie,Technische Universität Dresden, Germany
start Molybdenum Sulfide based electronics Gotthard Seifert Physikalische Chemie,Technische Universität Dresden, Germany Early studies 1960-ies R. Fivaz, E. Mooser Mobility of Charge Carriers in semiconducting
More informationNumerical model of planar heterojunction organic solar cells
Article Materials Science July 2011 Vol.56 No.19: 2050 2054 doi: 10.1007/s11434-011-4376-4 SPECIAL TOPICS: Numerical model of planar heterojunction organic solar cells MA ChaoZhu 1 PENG YingQuan 12* WANG
More informationFrom exhaustive simulations to key principles in DNA nanoelectronics
From exhaustive simulations to key principles in DNA nanoelectronics Dvira Segal Department of Chemistry University of Toronto Roman Korol (undergrad) Hyehwang Kim (undergrad) Michael Kilgour (grad) Challenge:
More informationElectronic Supplementary Information (ESI)
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Electronic Supplementary Information (ESI) The correspondence between conformational
More informationDevelopment of active inks for organic photovoltaics: state-of-the-art and perspectives
Development of active inks for organic photovoltaics: state-of-the-art and perspectives Jörg Ackermann Centre Interdisciplinaire de Nanoscience de Marseille (CINAM) CNRS - UPR 3118, MARSEILLE - France
More informationTime resolved optical spectroscopy methods for organic photovoltaics. Enrico Da Como. Department of Physics, University of Bath
Time resolved optical spectroscopy methods for organic photovoltaics Enrico Da Como Department of Physics, University of Bath Outline Introduction Why do we need time resolved spectroscopy in OPV? Short
More informationWhat will it take for organic solar cells to be competitive?
What will it take for organic solar cells to be competitive? Michael D. McGehee Stanford University Director of the Center for Advanced Molecular Photovoltaics Efficiency (%) We will need 20-25 % efficiency
More informationOrganic Solar Cells. All Organic solar cell. Dye-sensitized solar cell. Dye. τ inj. τ c. τ r surface states D*/D + V o I 3 D/D.
The 4th U.S.-Korea NanoForum April 26-27, 2007, Honolulu, USA Improvement of Device Efficiency in Conjugated Polymer/Fullerene NanoComposite Solar Cells School of Semiconductor & Chemical Engineering *
More informationMultiscale Materials Modeling
Multiscale Materials Modeling Lecture 09 Quantum Mechanics/Molecular Mechanics (QM/MM) Techniques Fundamentals of Sustainable Technology These notes created by David Keffer, University of Tennessee, Knoxville,
More informationSynthesis Breakout. Overarching Issues
Synthesis Breakout. Overarching Issues 1. What are fundamental structural and electronic factors limiting Jsc, Voc, and FF in typical polymer bulk-heterojunction cells? Rational P- and N-type materials
More informationPCCP PAPER. Effects of thermal disorder on the electronic properties of ordered polymers. 1 Introduction. Marko Mladenović ab and Nenad Vukmirović* a
PAPER Cite this: Phys. Chem. Chem. Phys., 2014, 16, 25950 Effects of thermal disorder on the electronic properties of ordered polymers Marko Mladenović ab and Nenad Vukmirović* a Received 30th September
More informationLecture 4: Band theory
Lecture 4: Band theory Very short introduction to modern computational solid state chemistry Band theory of solids Molecules vs. solids Band structures Analysis of chemical bonding in Reciprocal space
More informationFrom Dynamics to Thermodynamics using Molecular Simulation
From Dynamics to Thermodynamics using Molecular Simulation David van der Spoel Computational Chemistry Physical models to describe molecules Software to evaluate models and do predictions - GROMACS Model
More informationModeling Ultrafast Deactivation in Oligothiophenes via Nonadiabatic Dynamics
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2015 Supplementary Data for Modeling Ultrafast Deactivation in Oligothiophenes via Nonadiabatic
More informationSupporting information of Self-Assembly, Structure and Pi- Conjugation at the Interface of Poly-3-Hexylthiophene and Carbon Nanotubes
Supporting information of Self-Assembly, Structure and Pi- Conjugation at the Interface of Poly-3-Hexylthiophene and Carbon Nanotubes Details of the molecular dynamics simulations and computational procedures
More informationTowards a deeper understanding of polymer solar cells
Towards a deeper understanding of polymer solar cells Jan Anton Koster Valentin Mihailetchi Prof. Paul Blom Molecular Electronics Zernike Institute for Advanced Materials and DPI University of Groningen
More informationCHARGE TRANSPORT IN DISORDERED MATERIALS. by Adam Gerald Gagorik B.S. University of Pittsburgh, Submitted to the Graduate Faculty of the
CHARGE TRANSPORT IN DISORDERED MATERIALS by Adam Gerald Gagorik B.S. University of Pittsburgh, 28 Submitted to the Graduate Faculty of the Kenneth P. Dietrich School of Arts and Sciences in partial fulfillment
More informationA Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane
A Molecular Dynamics Simulation of a Homogeneous Organic-Inorganic Hybrid Silica Membrane Supplementary Information: Simulation Procedure and Physical Property Analysis Simulation Procedure The molecular
More informationMONTE CARLO SIMULATION OF POLYMER SOLAR CELLS
International Journal of Physics and Research Vol., Issue (0) -9 TJPRC Pvt. Ltd., MONTE CARLO SIMULATION OF POLYMER SOLAR CELLS G.U. Panapitiya * and K.A.I.L.Wijewardena Gamalath** Department of Physics,
More informationCharge separation in molecular donor acceptor heterojunctions
Institute of Physics 13 July 2009 Charge separation in molecular donor acceptor heterojunctions Jenny Nelson, James Kirkpatrick, Jarvist Frost, Panagiotis Keivanidis, Clare Dyer-Smith, Jessica Benson-Smith
More informationSummary of the new Modelling Vocabulary
Summary of the new Modelling Vocabulary These two pages attempts to summarise in a concise manner the Modelling Vocabulary. What are Models? What are Simulations? Materials Models consist of Physics or
More informationPolyCEID: towards a better description of non-adiabatic molecular processes by Correlated Electron-Ion Dynamics
PolyCEID: towards a better description of non-adiabatic molecular processes by Correlated Electron-Ion Dynamics Lorenzo Stella, R. Miranda, A.P. Horsfield, A.J. Fisher London Centre for Nanotechnology
More informationDesign of Optoelectronically-active Polymers for Organic Photovoltaic Applications
Design of Optoelectronically-active Polymers for Organic Photovoltaic Applications Bryan W. Boudouris School of Chemical Engineering Purdue University Spring 2013 Solar Research Series Purdue University
More informationVibronic Coupling in Quantum Wires: Applications to Polydiacetylene
Vibronic Coupling in Quantum Wires: Applications to Polydiacetylene An Exhaustively Researched Report by Will Bassett and Cole Johnson Overall Goal In order to elucidate the absorbance spectra of different
More informationOutline. Introduction: graphene. Adsorption on graphene: - Chemisorption - Physisorption. Summary
Outline Introduction: graphene Adsorption on graphene: - Chemisorption - Physisorption Summary 1 Electronic band structure: Electronic properties K Γ M v F = 10 6 ms -1 = c/300 massless Dirac particles!
More informationThe Electronic Structure of Dye- Sensitized TiO 2 Clusters from Many- Body Perturbation Theory
The Electronic Structure of Dye- Sensitized TiO 2 Clusters from Many- Body Perturbation Theory Noa Marom Center for Computational Materials Institute for Computational Engineering and Sciences The University
More informationChapter 6. Electronic spectra and HOMO-LUMO studies on Nickel, copper substituted Phthalocyanine for solar cell applications
Chapter 6 Electronic spectra and HOMO-LUMO studies on Nickel, copper substituted Phthalocyanine for solar cell applications 6.1 Structures of Ni, Cu substituted Phthalocyanine Almost all of the metals
More informationIntroductory Nanotechnology ~ Basic Condensed Matter Physics ~
Introductory Nanotechnology ~ Basic Condensed Matter Physics ~ Atsufumi Hirohata Department of Electronics Go into Nano-Scale Lateral Size [m] 10-3 10-6 Micron-scale Sub-Micron-scale Nano-scale Human hair
More informationOrganic Device Simulation Using Silvaco Software. Silvaco Taiwan September 2005
Organic Device Simulation Using Silvaco Software Silvaco Taiwan September 2005 Organic Devices Simulation: Contents Introduction Silvaco TCAD Simulator Theory Models OTFT Simulation v.s Measurement OLED
More informationClar Sextet Theory for low-dimensional carbon nanostructures: an efficient approach based on chemical criteria
Clar Sextet Theory for low-dimensional carbon nanostructures: an efficient approach based on chemical criteria Matteo Baldoni Fachbereich Chemie, Technische Universität Dresden, Germany Department of Chemistry
More informationCrystalline Solids have atoms arranged in an orderly repeating pattern. Amorphous Solids lack the order found in crystalline solids
Ch 12: Solids and Modern Materials Learning goals and key skills: Classify solids base on bonding/intermolecular forces and understand how difference in bonding relates to physical properties Know the
More informationПоляризационная спектроскопия
UNIVERSITY OF CAMBRIDGE Cavendish laboratory Поляризационная спектроскопия органических полупроводников Артем Бакулин Plastic electronics Transistors Displays Solar cells The bulk-heterojunction concept:
More informationRole of coherence and delocalization in photo-induced electron transfer at organic interfaces
Supplementary Information to Role of coherence and delocalization in photo-induced electron transfer at organic interfaces V. Abramavicius,, V. Pranckevičius, A. Melianas, O. Inganäs, V. Gulbinas, D. Abramavicius
More informationChapter 5 Methods for studying diffusion in Polymers:
V -1 Chapter 5 Methods for studying diffusion in Polymers: Greenfield and Theodorou i give a review of the methods for prediction of the diffusivity of penetrants in various polymers. Another review is
More informationThe driving force dependence of charge Carrier dynamics in donor-acceptor Organic photovoltaic systems using Optical and electronic techniques
University of Wollongong Research Online University of Wollongong Thesis Collection 2017+ University of Wollongong Thesis Collections 2017 The driving force dependence of charge Carrier dynamics in donor-acceptor
More informationFlexible Organic Photovoltaics Employ laser produced metal nanoparticles into the absorption layer 1. An Introduction
Flexible Organic Photovoltaics Employ laser produced metal nanoparticles into the absorption layer 1. An Introduction Among the renewable energy sources that are called to satisfy the continuously increased
More informationSolid State Device Fundamentals
Solid State Device Fundamentals ENS 345 Lecture Course by Alexander M. Zaitsev alexander.zaitsev@csi.cuny.edu Tel: 718 982 2812 Office 4N101b 1 Outline - Goals of the course. What is electronic device?
More informationCharacterization of Bi Layer Organic Solar Cell Using Silvaco TCAD Pradeep Kumar 1, Maninder Singh 2
Characterization of Bi Layer Organic Solar Cell Using Silvaco TCAD Pradeep Kumar 1, Maninder Singh 2 1,2Assistant Professor, Department of Electronics Technology, Guru Nanak Dev University Regional Campus
More informationIntroduction to Computer Simulations of Soft Matter Methodologies and Applications Boulder July, 19-20, 2012
Introduction to Computer Simulations of Soft Matter Methodologies and Applications Boulder July, 19-20, 2012 K. Kremer Max Planck Institute for Polymer Research, Mainz Overview Simulations, general considerations
More informationConduction Modeling in Mixed Alkali Borate Glasses
International Journal of Pure & Applied Physics ISSN 0973-1776 Vol.1 No.2 (2005), pp. 191-197 Research India Publications http://www.ripub lication.com/ijpap.htm Conduction Modeling in Mixed Alkali Borate
More informationElectronic excitations in conjugated. Many-Body Green's Functions. Behnaz Bagheri Varnousfaderani. Behnaz Bagheri Varnousfaderani
Technische Universiteit Eindhoven University of Technology Electronic excitations in conjugated polymers Electronic from excitations QM/MM simulations in conjugated pol based from on Many-Body QM/MM simulations
More informationNovel High-Efficiency Crystalline-Si-Based Compound. Heterojunction Solar Cells: HCT (Heterojunction with Compound. Thin-layer)
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Supplementary Information for Novel High-Efficiency Crystalline-Si-Based Compound
More informationMASSACHUSETTS INSTITUTE OF TECHNOLOGY Physics Department Statistical Physics I Spring Term 2013
MASSACHUSETTS INSTITUTE OF TECHNOLOGY Physics Department 8.044 Statistical Physics I Spring Term 2013 Problem 1: Ripplons Problem Set #11 Due in hand-in box by 4:00 PM, Friday, May 10 (k) We have seen
More informationPart One Modeling and Theory
Part One Modeling and Theory Functional Supramolecular Architectures. Edited by Paolo Samorì and Franco Cacialli Copyright Ó 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ISBN: 978-3-527-32611-2 j3
More informationPhotovoltaics. Lecture 7 Organic Thin Film Solar Cells Photonics - Spring 2017 dr inż. Aleksander Urbaniak
Photovoltaics Lecture 7 Organic Thin Film Solar Cells Photonics - Spring 2017 dr inż. Aleksander Urbaniak Barcelona, Spain Perpignan train station, France source: pinterest Why organic solar cells? 1.
More information74 these states cannot be reliably obtained from experiments. In addition, the barriers between the local minima can also not be obtained reliably fro
73 Chapter 5 Development of Adiabatic Force Field for Polyvinyl Chloride (PVC) and Chlorinated PVC (CPVC) 5.1 Introduction Chlorinated polyvinyl chloride has become an important specialty polymer due to
More informationCHARGE TRANSPORT (Katharina Broch, )
CHARGE TRANSPORT (Katharina Broch, 27.04.2017) References The following is based on these references: K. Seeger Semiconductor Physics, Springer Verlag, 9 th edition 2004 D. Jena Charge Transport in Semiconductors
More informationImprovement of Photovoltaic Properties for Unmodified Fullerene C 60 -Based Polymer Solar Cells by Addition of Fusible Fullerene
Journal of Photopolymer Science and Technology Volume 30, Number 4 (2017) 501-506 C 2017SPST Improvement of Photovoltaic Properties for Unmodified Fullerene C 60 -Based Polymer Solar Cells by Addition
More informationIntroduction to molecular dynamics
1 Introduction to molecular dynamics Yves Lansac Université François Rabelais, Tours, France Visiting MSE, GIST for the summer Molecular Simulation 2 Molecular simulation is a computational experiment.
More information