Polaron Transport in Organic Crystals: Theory and Modelling
|
|
|
- Jonah Taylor
- 6 years ago
- Views:
Transcription
1 Polaron Transport in Organic Crystals: Theory and Modelling Karsten Hannewald Institut für Physik & IRIS Adlershof Humboldt-Universität zu Berlin (Germany) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 1
2 Coworkers & Sponsors : TU Eindhoven Peter Bobbert (Netherlands) : U Jena Frank Ortmann & (Germany) Friedhelm Bechstedt Lars Matthes & Falk Tandetzky (2D & 1D systems) Marcel Hieckel & Martin Krause (rubrene & durene) Robert Maul & Benjamin Höffling (amino acids) Björn Oetzel & Martin Preuss (quantum transport) Ralf Hambach & Uwe Treske (nanotubes & ribbons) since 2012: HU Berlin (Germany) Claudia Draxl Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 2
3 Organic Molecular Crystals as Benchmark Systems = crystals of organic molecules well-ordered systems ideal to study intrinsic transport properties Niemax, Tripathi & Pflaum [APL 86, (2005)] Herringbone Stacking Naphthalene Durene Anthracene Hannewald et al., Phys. Rev. B 69, & (2004) Appl. Phys. Lett. 85, 1535 (2004) New J. Phys. 12, (2010) Tetracene Ortmann, Hannewald & Bechstedt Phys. Rev. B 75, (2007) Appl. Phys. Lett. 93, (2008) Layered Stacking Guanine Ortmann, Hannewald & Bechstedt J. Phys. Chem. B 112, 1540 (2008) J. Phys. Chem. B 113, 7367 (2009) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 3
4 Peculiarities of Organic Molecular Crystals Quite different than inorganic semiconductors! weak intermolecular van der Waals bonds small electronic bandwidths < 1eV strong electron-lattice interaction polarons = electrons + phonon cloud Moreover: Many important material parameters difficult to measure! bandwidths, effective masses, electron-phonon couplings? Transport: Theory & Ab-initio modelling play essential role! Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 4
5 Open Questions for Charge Transport band transport or hopping? temperature dependence? electrons vs. holes? mobility anisotropy & relation to stacking motif? visualization of transport? Time-of-Flight Experiments Warta & Karl, PRB 32, 1172 (1985) holes There are still great challenges for theoreticians. Norbert Karl [Synth. Met. 133 & 134, 649 (2003)] Field-Effect Transistor Expts. ( stamp technique ) Sundar et al., Science 303, 1644 (2004) Podzorov et al., PRL 93, (2004) electrons Goal: First-Principles Theory of Mobilities Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 5
6 Goal: First-Principles Theory of Conductivity Drude formula for mobility looks simple: μ = e 0 / m* v =μ E m* effective mass scattering time Step 1: Polaron band structure (bandwidth ~ 1/m* ) Temperature dependences? Step 2: Mobility theory incl. electron-phonon scattering Needed: Microscopic models incl. electron-phonon coupling supplemented by ab-initio material parameters Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 6
7 Polaron Band Narrowing: Theory & Modelling electron/hole bandwidths polaron bandwidths for local el-ph coupling polaron bandwidths for local + nonlocal el-ph coupl. DFT calculations Holstein model Holstein-Peierls model Holstein, Ann. Phys. (NY) 8, 325 (1959) Mahan Many-Particle Physics (1990) Hannewald et al., Phys. Rev. B 69, (2004) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 7
8 Hamiltonian for Holstein-Peierls Model electrons phonons electron-phonon coupling H=ε mn a + ma n + ћω Q (b + Q b Q +½) + ћω Q g Qmn (b -Q +b + Q)a + ma n mn Q=(q,λ) Qmn mn: on-site energies ε mm mn: transfer integrals ε mn for electrons: conduction band (LUMO) for holes: valence band (HOMO) mn: local coupling (Holstein) mn: nonlocal coupling (Peierls) ε mn g Qmn molecule at lattice site R m ћω Q molecule at lattice site R n Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 8
9 Transition into Polaron Picture Idea: Perform nonlocal canonical (Lang-Firsov) transformation! f F= e S f e S+, S = C mn a + ma n, C mn = g Qmn (b -Q b + Q) mn Q Advantages: unitary transformation (does not change eigenvalues) nonperturbative w.r.t. electron-phonon coupling! polarons H= ~ ε mn A + ma n mn (displaced) phonons + ћω Q (B + Q B Q +½) Q polaron energies & transfer integrals (after Fourier transformation into k-space polaron bandstructure ε ~ k ) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 9
10 Polaron Transfer Integrals ~ ε mn = (ε mn Δ mn ) e λ (½+N λ )(G λmm + G λnn ) exponential reduction of transfer integrals narrower bands temperature dependence via phonon occupations electron-phonon coupling in all orders effective coupling constants G λmm = g 2 λmm + ½ g 2 λmk mk N λ = [e ħω λ/k BT 1] 1 (Holstein + Peierls) Key result: Once ε mn, g λmn, and ω λ are known, quantitative studies of temperature-dependent polaron band narrowing are possible! [Hannewald et al., Phys. Rev. B 69, (2004); J. Phys.: Cond. Matt. 16, 2023 (2004)] Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 10
11 How to Obtain Material Parameters? Step 1: Crystal geometry (R m ) & phonons (ω λ ) ab-initio DFT-LDA calculations, VASP code Step 2: Transfer integrals (ε mn ) for HOMO & LUMO ab-initio band-structure calculations & fit to tight-binding model Step 3: Electron-phonon coupling constants (g λmn Δε mn ) repeat step 2, but for the displaced (phonon-excited) geometry Naphthalene monoclinic crystal two molecules per unit cell herringbone stacking c c β a b a Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 11
12 Strong Band Narrowing in Naphthalene Crystals Bandwidth (mev) bare LUMO bare HOMO LUMO Holstein-Peierls LUMO Holstein HOMO Holstein HOMO Holstein-Peierls Temperature (K) Napthalene, Anthracene & Tetracene: Hannewald et al., Phys. Rev. B 69, (2004) Durene Crystals: Ortmann, Hannewald & Bechstedt, Appl. Phys. Lett. 93, (2008) Guanine Crystals: Ortmann, Hannewald & Bechstedt, J. Phys. Chem. B 113, 7367 (2009) Experiments? Very difficult to measure but recent progress using ARPES: Pentacene: 240meV (at 120K) 190meV (at 300K) [N. Koch et al., PRL 96, (2006)] (HOMO) 250meV (at 75K) 200meV (at 300K) [R. Hatch et al., PRL 104, (2010)] Go beyond bandwidth calculations & develop mobility theory! Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 12
13 Mobility for Narrow Bands ( Small Polarons ): Theory & Modelling DFT calculations Holstein model Holstein-Peierls model bare electron & hole bands polaron bands with local el-ph polaron bands with local + nonlocal el-ph mobilities with local el-ph Holstein, Ann. Phys. (NY) 8, 325 (1959) Mahan Many-Particle Physics (1990) mobilities with local + nonlocal el-ph Hannewald & Bobbert, Phys. Rev. B 69, (2004) Appl. Phys. Lett. 85, 1535 (2004) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 13
14 Kubo Formulism for Electrical Conductivity Linear response theory for mobility: μ α ~ T 1 dt j α (t)j α (0) H Current j = dp/dt = 1/iћ [P,H] with polarization P = e 0 Σ m R m a + ma m current = electronic current + phonon-assisted current (new) j = j (I) + j (II) = e 0 /iћ (R m -R n )ε mn a + ma n + (R m -R n )ћω Q g Qmn (b -Q +b + Q)a + ma n mn Qmn hopping term for nonlocal coupling! Idea: Evaluate Kubo formula by means of canonical transformation! Key result: Once R m, ε mn, g λmn, and ω λ are known, quantitative predictions for anisotropy & T-dependence of mobilities μ=μ (I) +μ (II) possible! [Hannewald & Bobbert, Phys. Rev. B 69, (2004)] Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 14
![[Phys. Rev. B 32, 1172 (1985)] 100 10 holes a b c' holes Mobility 1 0.](/docs-images/72/67423205/images/15-2.jpg "1 = 2.5 2.0 1.5 1.0 - T electrons a holes electrons b 0.")
15 Naphthalene: Theory Describes Experiments Well Ab-Initio Theory Hannewald & Bobbert [APL 85, 1535 (2004)] Experiment Warta & Karl [Phys. Rev. B 32, 1172 (1985)] holes a b c' holes Mobility = T electrons a holes electrons b 0.01 c' electrons c' (I) Temperature (Kelvin) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 15
16 Mobility Predictions for Other Materials c* Durene (μ hole ) Theory c b Experiment b a* a* Naphthalene: Hannewald & Bobbert, Appl. Phys. Lett. 85, 1535 (2004) Anthracene & Tetracene: Hannewald & Bobbert, AIP Conf. Proc. 772, 1101 (2005) Guanine: Ortmann, Hannewald & Bechstedt, J. Phys. Chem. B 113, 7367 (2009) Ortmann, Hannewald & Bechstedt, Appl. Phys. Lett. 93, (2008) Burshtein & Williams Phys. Rev. B 15, 5769 (1977) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 16
17 Anisotropic Hole Transport in Durene: Visualization Mobility Tensor HOMO Wave Function Overlap Movie: Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 17
18 So Far: Our Approach Works Very Well novel combination of analytical theory & numerical analysis - formulas for polaron bandwidths & mobilities (incl. el-ph coupling in all orders) - important effects included: 3D anisotropy, temperature, band narrowing & hopping - material parameters from ab-initio calculations No fits to experiment! But There is a Problem at Very Low T Goal: Mobility theory for arbitrary polaron bandwidths! HOMO naphthalene Plateau B > k B T Polaron effects B k B T T=0 K wide bands ( large polarons ) T=300 K narrow bands ( small polarons ) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 18
19 General Mobility Theory: Beyond Narrow Bands & Small Polarons Level of Theory bandwidths Ortmann, Bechstedt, Hannewald (2009) full narrow Holstein (1959) Hannewald & Bobbert (2004) local local + nonlocal el-ph coupling Temperature Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 19
20 Mobility from Kubo Formula H H el H el ph H ph Problem: Diagonalization of H necessary, but not exactly possible Step 1 : Polaron Transformation polaron correlator? solve analytically as before Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 20
21 Step 2 : Diagonalization of Before: Narrow-Band Theory = approximate diagonaliz. in real space Now: Generalized Theory = exact diagonalization in k-space a L a M a N a P (1 n ~ ' L M pol H n ) n L = n M = constant n k = Fermi distribution of polarons Major improvement: correct statistics + correct T dependence Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 21
22 Key Result: Generalized Mobility Formula Ortmann, Bechstedt & Hannewald, Phys. Rev. B 79, (2009) anisotropy momentum occupation energy conservation (incl. phonon absorption & emission) momentum conservation initial state k 1 final state k 2 k 1 k 2 occupied n k1 empty (1-n k2 ) Pauli blocking M : momentum k 1 momentum k 2 + i q i dt : energy energy i ħ qi Microscopic equivalent of Drude formula! Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 22
23 Polaron Band Transport & Hopping Included coherent (band) transport: like Boltzmann equation but with polaron velocities: for low T: μ const because incoherent (phonon-assisted) hopping: high-t limit covers narrow-band approximation & Marcus theory Ortmann, Bechstedt & Hannewald Phys. Rev. B 79, (2009) J. Phys.: Cond. Matt. 22, (2010) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 23
24 Improved Low-Temperature Mobilities (Example: Naphthalene Holes) Ortmann, Bechstedt & Hannewald New J. Phys. 12, (2010) N. Karl, in Landolt-Börnstein Group III, Vol.17, p.106 Hannewald & Bobbert APL 85, 1535 (2004) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 24
25 Summary Novel theories of polaron bandstructures & mobilities beyond Holstein model (nonlocal electron-phonon coupling, arbitrary bandwidths) explicit formulas for temperature dependence & anisotropy electron-phonon interaction in all orders coherent band transport & incoherent phonon-assisted hopping Application to real 3D crystals (naphthalene, durene, ) ab-initio calculation of all material parameters temperatur-dependent band narrowing predicted very good agreement with exp. mobility data (temperature dependence & anisotropy) intuitive visualization of relevant transport channels Deeper understanding of charge transport through organic molecular crystals Review: Phys. Stat. Sol. B 248, 511 (2011) Karsten Hannewald (HU Berlin/Germany) Sep 23, 2013, Los Angeles 25
Charge Transport in Organic Crystals
Charge Transport in Organic Crystals Karsten Hannewald European Theoretical Spectroscopy Facility (ETSF) & Friedrich-Schiller-Universität Jena Karsten Hannewald (Uni Jena) www.ifto.uni-jena.de/~hannewald/
Dynamics 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
Supporting Information
Supporting Information Fluorination of Metal Phthalocyanines: Single-Crystal Growth, Efficient N-Channel Organic Field-Effect Transistors, and Structure- Property Relationships Hui Jiang 1*, Jun Ye 2,
CHARGE 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
6.5 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
Optical and transport properties of small polarons from Dynamical Mean-Field Theory
Optical and transport properties of small polarons from Dynamical Mean-Field Theory S. Fratini, S. Ciuchi Outline: Historical overview DMFT for Holstein polaron Optical conductivity Transport Polarons:
Branislav K. Nikolić
First-principles quantum transport modeling of thermoelectricity in nanowires and single-molecule nanojunctions Branislav K. Nikolić Department of Physics and Astronomy, University of Delaware, Newark,
Thermoelectrics: A theoretical approach to the search for better materials
Thermoelectrics: A theoretical approach to the search for better materials Jorge O. Sofo Department of Physics, Department of Materials Science and Engineering, and Materials Research Institute Penn State
Lecture 3: Optical Properties of Insulators, Semiconductors, and Metals. 5 nm
Metals Lecture 3: Optical Properties of Insulators, Semiconductors, and Metals 5 nm Course Info Next Week (Sept. 5 and 7) no classes First H/W is due Sept. 1 The Previous Lecture Origin frequency dependence
Help me understanding the effect of organic acceptor molecules on coinage metals.
Help me understanding the effect of organic acceptor molecules on coinage metals. Gerold M. Rangger, 1 Oliver T. Hofmann, 1 Anna M. Track, 1 Ferdinand Rissner, 1 Lorenz Romaner, 1,2 Georg Heimel, 2 Benjamin
X-ray diffraction and Crystal Structure Solutions from Thin Films
X-ray diffraction and Crystal Structure Solutions from Thin Films Ingo Salzmann Humboldt-Universität zu Berlin Institut für Physik Overview Experimental technique X-ray diffraction The principal phenomenon
ELEMENTARY 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
Metals: the Drude and Sommerfeld models p. 1 Introduction p. 1 What do we know about metals? p. 1 The Drude model p. 2 Assumptions p.
Metals: the Drude and Sommerfeld models p. 1 Introduction p. 1 What do we know about metals? p. 1 The Drude model p. 2 Assumptions p. 2 The relaxation-time approximation p. 3 The failure of the Drude model
Semiconductor 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
Charge 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
This document is downloaded from DR-NTU, Nanyang Technological University Library, Singapore.
This document is downloaded from DR-TU, anyang Technological University Library, Singapore. Title On the MunnSilbey approach to polaron transport with off -diagonal coupling and temperature-dependent canonical
Calculating Band Structure
Calculating Band Structure Nearly free electron Assume plane wave solution for electrons Weak potential V(x) Brillouin zone edge Tight binding method Electrons in local atomic states (bound states) Interatomic
Electronic structure of correlated electron systems. Lecture 2
Electronic structure of correlated electron systems Lecture 2 Band Structure approach vs atomic Band structure Delocalized Bloch states Fill up states with electrons starting from the lowest energy No
Electronic Supporting Information for
Electronic Supplementary Material (ESI) for Materials Horizons. This journal is The Royal Society of Chemistry 2015 Electronic Supporting Information for Probing the Energy Levels in Hole-doped Molecular
Triplet 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
Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory
Supporting Information Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory Qiang Fu, Dmitrii Nabok, and Claudia
Singlet 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
Optical Properties of Solid from DFT
Optical Properties of Solid from DFT 1 Prof.P. Ravindran, Department of Physics, Central University of Tamil Nadu, India & Center for Materials Science and Nanotechnology, University of Oslo, Norway http://folk.uio.no/ravi/cmt15
Density-matrix theory for time-resolved dynamics of superconductors in non-equilibrium
Max Planck Institute for Solid State Research Density-matrix theory for time-resolved dynamics of superconductors in non-equilibrium co-workers and papers: (1) (2) (3) (4) Dirk Manske A. Knorr (TU Berlin),
Optical Properties of Semiconductors. Prof.P. Ravindran, Department of Physics, Central University of Tamil Nadu, India
Optical Properties of Semiconductors 1 Prof.P. Ravindran, Department of Physics, Central University of Tamil Nadu, India http://folk.uio.no/ravi/semi2013 Light Matter Interaction Response to external electric
The electronic structure of solids. Charge transport in solids
The electronic structure of solids We need a picture of the electronic structure of solid that we can use to explain experimental observations and make predictions Why is diamond an insulator? Why is sodium
Anisotropic Magnetic Structures in Iron-Based Superconductors
Anisotropic Magnetic Structures in Iron-Based Superconductors Chi-Cheng Lee, Weiguo Yin & Wei Ku CM-Theory, CMPMSD, Brookhaven National Lab Department of Physics, SUNY Stony Brook Another example of SC
Charge 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
The LDA-1/2 method in exciting
http://exciting-code.org The LDA-1/2 method in exciting Ronaldo Rodrigues Pelá Humboldt Universität zu Berlin Instituto Tecnológico de Aeronáutica Outline DFT-1/2 Exchange-correlation functionals Exact
A tight-binding molecular dynamics study of phonon anharmonic effects in diamond and graphite
J. Phys.: Condens. Matter 9 (1997) 7071 7080. Printed in the UK PII: S0953-8984(97)83513-8 A tight-binding molecular dynamics study of phonon anharmonic effects in diamond and graphite G Kopidakis, C Z
Non-equilibrium Green s functions: Rough interfaces in THz quantum cascade lasers
Non-equilibrium Green s functions: Rough interfaces in THz quantum cascade lasers Tillmann Kubis, Gerhard Klimeck Department of Electrical and Computer Engineering Purdue University, West Lafayette, Indiana
Summary lecture VI. with the reduced mass and the dielectric background constant
Summary lecture VI Excitonic binding energy reads with the reduced mass and the dielectric background constant Δ Statistical operator (density matrix) characterizes quantum systems in a mixed state and
Simulating 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
Optical spectra and exchange-correlation effects in molecular crystals
Optical spectra and exchange-correlation effects in molecular crystals Na Sai, 1, Murilo L. Tiago, James R. Chelikowsky, 1,,4 and Fernando A. Reboredo 1 Department of Physics, The University of Texas,
Heavy Fermion systems
Heavy Fermion systems Satellite structures in core-level and valence-band spectra Kondo peak Kondo insulator Band structure and Fermi surface d-electron heavy Fermion and Kondo insulators Heavy Fermion
Andrea Morello. Nuclear spin dynamics in quantum regime of a single-molecule. magnet. UBC Physics & Astronomy
Nuclear spin dynamics in quantum regime of a single-molecule magnet Andrea Morello UBC Physics & Astronomy Kamerlingh Onnes Laboratory Leiden University Nuclear spins in SMMs Intrinsic source of decoherence
arxiv: v2 [cond-mat.mtrl-sci] 25 Aug 2015
![arxiv: v2 [cond-mat.mtrl-sci] 25 Aug 2015](/thumbs/92/110738624.jpg "arxiv: v2 [cond-mat.mtrl-sci] 25 Aug 2015")
The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials. S. Fratini, D. Mayou, and S. Ciuchi August 26, 2015 arxiv:1505.02686v2 [cond-mat.mtrl-sci] 25 Aug 2015 Abstract
Decoherence in molecular magnets: Fe 8 and Mn 12
Decoherence in molecular magnets: Fe 8 and Mn 12 I.S. Tupitsyn (with P.C.E. Stamp) Pacific Institute of Theoretical Physics (UBC, Vancouver) Early 7-s: Fast magnetic relaxation in rare-earth systems (Dy
Electron Phonon Interactions in Polyacene Organic Transistors
phys. stat. sol. (b) 230, No. 2, 309 313 (2002) Electron honon Interactions in olyacene Organic Transistors J. Sinova 1 Þ, A. S. Núñez, J. Schliemann, and A. H. MacDonald Department of hysics, University
MTLE-6120: Advanced Electronic Properties of Materials. Intrinsic and extrinsic semiconductors. Reading: Kasap:
MTLE-6120: Advanced Electronic Properties of Materials 1 Intrinsic and extrinsic semiconductors Reading: Kasap: 5.1-5.6 Band structure and conduction 2 Metals: partially filled band(s) i.e. bands cross
Electronic Structure Theory for Periodic Systems: The Concepts. Christian Ratsch
Electronic Structure Theory for Periodic Systems: The Concepts Christian Ratsch Institute for Pure and Applied Mathematics and Department of Mathematics, UCLA Motivation There are 10 20 atoms in 1 mm 3
EXCITONS, PLASMONS, AND EXCITONIC COMPLEXES UNDER STRONG CONFINEMENT IN QUASI-1D SEMICONDUCTORS. Theory and Perspectives
EXCITONS, PLASMONS, AND EXCITONIC COMPLEXES UNDER STRONG CONFINEMENT IN QUASI-1D SEMICONDUCTORS. Theory and Perspectives Igor Bondarev Math & Physics Department North Carolina Central University Durham,
Minimal Update of Solid State Physics
Minimal Update of Solid State Physics It is expected that participants are acquainted with basics of solid state physics. Therefore here we will refresh only those aspects, which are absolutely necessary
ORGANIC SEMICONDUCTOR 3,4,9,10-Perylenetetracarboxylic dianhydride (PTCDA)
ORGANIC SEMICONDUCTOR 3,4,9,10-Perylenetetracarboxylic dianhydride (PTCDA) Suvranta Tripathy Department of Physics University of Cincinnati Cincinnati, Ohio 45221 March 8, 2002 Abstract In the last decade
Multi-Scale Modeling from First Principles
m mm Multi-Scale Modeling from First Principles μm nm m mm μm nm space space Predictive modeling and simulations must address all time and Continuum Equations, densityfunctional space scales Rate Equations
Vibronic 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
From 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
Spectroscopies for Unoccupied States = Electrons
Spectroscopies for Unoccupied States = Electrons Photoemission 1 Hole Inverse Photoemission 1 Electron Tunneling Spectroscopy 1 Electron/Hole Emission 1 Hole Absorption Will be discussed with core levels
BCS-BEC Crossover. Hauptseminar: Physik der kalten Gase Robin Wanke
BCS-BEC Crossover Hauptseminar: Physik der kalten Gase Robin Wanke Outline Motivation Cold fermions BCS-Theory Gap equation Feshbach resonance Pairing BEC of molecules BCS-BEC-crossover Conclusion 2 Motivation
Three Most Important Topics (MIT) Today
Three Most Important Topics (MIT) Today Electrons in periodic potential Energy gap nearly free electron Bloch Theorem Energy gap tight binding Chapter 1 1 Electrons in Periodic Potential We now know the
Intermediate valence in Yb Intermetallic compounds
Intermediate valence in Yb Intermetallic compounds Jon Lawrence University of California, Irvine This talk concerns rare earth intermediate valence (IV) metals, with a primary focus on certain Yb-based
Many-body correlations in a Cu-phthalocyanine STM single molecule junction
Many-body correlations in a Cu-phthalocyanine STM single molecule junction Andrea Donarini Institute of Theoretical Physics, University of Regensburg (Germany) Organic ligand Metal center Non-equilibrium
Basic cell design. Si cell
Basic cell design Si cell 1 Concepts needed to describe photovoltaic device 1. energy bands in semiconductors: from bonds to bands 2. free carriers: holes and electrons, doping 3. electron and hole current:
NiS - An unusual self-doped, nearly compensated antiferromagnetic metal [Supplemental Material]
![NiS - An unusual self-doped, nearly compensated antiferromagnetic metal [Supplemental Material]](/thumbs/93/112859556.jpg "NiS - An unusual self-doped, nearly compensated antiferromagnetic metal [Supplemental Material]")
NiS - An unusual self-doped, nearly compensated antiferromagnetic metal [Supplemental Material] S. K. Panda, I. dasgupta, E. Şaşıoğlu, S. Blügel, and D. D. Sarma Partial DOS, Orbital projected band structure
Optical Properties of Lattice Vibrations
Optical Properties of Lattice Vibrations For a collection of classical charged Simple Harmonic Oscillators, the dielectric function is given by: Where N i is the number of oscillators with frequency ω
Outline. 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!
The Gutzwiller Density Functional Theory
The Gutzwiller Density Functional Theory Jörg Bünemann, BTU Cottbus I) Introduction 1. Model for an H 2 -molecule 2. Transition metals and their compounds II) Gutzwiller variational theory 1. Gutzwiller
Ultrafast Dynamics in Complex Materials
Ultrafast Dynamics in Complex Materials Toni Taylor MPA CINT, Center for Integrated Nanotechnologies Materials Physics and Applications Division Los Alamos National Laboratory Workshop on Scientific Potential
2) Atom manipulation. Xe / Ni(110) Model: Experiment:
2) Atom manipulation D. Eigler & E. Schweizer, Nature 344, 524 (1990) Xe / Ni(110) Model: Experiment: G.Meyer, et al. Applied Physics A 68, 125 (1999) First the tip is approached close to the adsorbate
Nonlinear Electrodynamics and Optics of Graphene
Nonlinear Electrodynamics and Optics of Graphene S. A. Mikhailov and N. A. Savostianova University of Augsburg, Institute of Physics, Universitätsstr. 1, 86159 Augsburg, Germany E-mail: sergey.mikhailov@physik.uni-augsburg.de
Before we go to the topic of hole, we discuss this important topic. The effective mass m is defined as. 2 dk 2
Notes for Lecture 7 Holes, Electrons In the previous lecture, we learned how electrons move in response to an electric field to generate current. In this lecture, we will see why the hole is a natural
Plan of the lectures
Plan of the lectures 1. Introductory remarks on metallic nanostructures Relevant quantities and typical physical parameters Applications. Linear electron response: Mie theory and generalizations 3. Nonlinear
Summary lecture VII. Boltzmann scattering equation reads in second-order Born-Markov approximation
Summary lecture VII Boltzmann scattering equation reads in second-order Born-Markov approximation and describes time- and momentum-resolved electron scattering dynamics in non-equilibrium Markov approximation
Optics and Quantum Optics with Semiconductor Nanostructures. Overview
Optics and Quantum Optics with Semiconductor Nanostructures Stephan W. Koch Department of Physics, Philipps University, Marburg/Germany and Optical Sciences Center, University of Arizona, Tucson/AZ Overview
Quantum Condensed Matter Physics Lecture 9
Quantum Condensed Matter Physics Lecture 9 David Ritchie QCMP Lent/Easter 2018 http://www.sp.phy.cam.ac.uk/drp2/home 9.1 Quantum Condensed Matter Physics 1. Classical and Semi-classical models for electrons
Many-Body Fermion Density Matrix: Operator-Based Truncation Scheme
Many-Body Fermion Density Matrix: Operator-Based Truncation Scheme SIEW-ANN CHEONG and C. L. HENLEY, LASSP, Cornell U March 25, 2004 Support: NSF grants DMR-9981744, DMR-0079992 The Big Picture GOAL Ground
HOMO band structure and anisotropic effective hole mass in. thin crystalline Pentacene films
HOMO band structure and anisotropic effective hole mass in thin crystalline Pentacene films Richard C. Hatch 1, David L. Huber 2 and Hartmut Höchst 1,* 1 Synchrotron Radiation Center, University of Wisconsin-Madison,
Chapter 12: Semiconductors
Chapter 12: Semiconductors Bardeen & Shottky January 30, 2017 Contents 1 Band Structure 4 2 Charge Carrier Density in Intrinsic Semiconductors. 6 3 Doping of Semiconductors 12 4 Carrier Densities in Doped
woptic: Transport Properties with Wannier Functions and Adaptive k-integration
woptic: Transport Properties with Wannier Functions and Adaptive k-integration Elias Assmann Institute of Solid State Physics, Vienna University of Technology Split, 2013-09-29 About this presentation
Supplementary Figure 2 Photoluminescence in 1L- (black line) and 7L-MoS 2 (red line) of the Figure 1B with illuminated wavelength of 543 nm.
PL (normalized) Intensity (arb. u.) 1 1 8 7L-MoS 1L-MoS 6 4 37 38 39 4 41 4 Raman shift (cm -1 ) Supplementary Figure 1 Raman spectra of the Figure 1B at the 1L-MoS area (black line) and 7L-MoS area (red
Limit of Field Effect Mobility on Pentacene Single Crystal
Limit of Field Effect Mobility on Pentacene Single Crystal V.Y. Butko*, X. Chi, D. V. Lang and A. P. Ramirez Los Alamos National Laboratory, Los Alamos, New Mexico, USA We report on fabrication and characterization
(a) (b) Supplementary Figure 1. (a) (b) (a) Supplementary Figure 2. (a) (b) (c) (d) (e)
(a) (b) Supplementary Figure 1. (a) An AFM image of the device after the formation of the contact electrodes and the top gate dielectric Al 2 O 3. (b) A line scan performed along the white dashed line
Calculations of band structures
Chemistry and Physics at Albany Planning for the Future Calculations of band structures using wave-function based correlation methods Elke Pahl Centre of Theoretical Chemistry and Physics Institute of
ESE 372 / Spring 2013 / Lecture 5 Metal Oxide Semiconductor Field Effect Transistor
Metal Oxide Semiconductor Field Effect Transistor V G V G 1 Metal Oxide Semiconductor Field Effect Transistor We will need to understand how this current flows through Si What is electric current? 2 Back
Modeling of optical properties of 2D crystals: Silicene, germanene and stanene
Modeling of optical properties of 2D crystals: Silicene, germanene and stanene Friedhelm Bechstedt 1 collaboration: L. Matthes 1 and O. Pulci 2 1 Friedrich-Schiller-Universität Jena, Germany 2 Università
Semiclassical Electron Transport
Semiclassical Electron Transport Branislav K. Niolić Department of Physics and Astronomy, University of Delaware, U.S.A. PHYS 64: Introduction to Solid State Physics http://www.physics.udel.edu/~bniolic/teaching/phys64/phys64.html
Lecture 1 - Electrons, Photons and Phonons. September 4, 2002
6.720J/3.43J - Integrated Microelectronic Devices - Fall 2002 Lecture 1-1 Lecture 1 - Electrons, Photons and Phonons Contents: September 4, 2002 1. Electronic structure of semiconductors 2. Electron statistics
Predicting New BCS Superconductors. Marvin L. Cohen Department of Physics, University of. Lawrence Berkeley Laboratory Berkeley, CA
Predicting New BCS Superconductors Marvin L. Cohen Department of Physics, University of California, and Materials Sciences Division, Lawrence Berkeley Laboratory Berkeley, CA CLASSES OF SUPERCONDUCTORS
An Extended Hückel Theory based Atomistic Model for Graphene Nanoelectronics
Journal of Computational Electronics X: YYY-ZZZ,? 6 Springer Science Business Media, Inc. Manufactured in The Netherlands An Extended Hückel Theory based Atomistic Model for Graphene Nanoelectronics HASSAN
6.730 Physics for Solid State Applications
6.730 Physics for Solid State Applications Lecture 29: Electron-phonon Scattering Outline Bloch Electron Scattering Deformation Potential Scattering LCAO Estimation of Deformation Potential Matrix Element
Kondo effect in multi-level and multi-valley quantum dots. Mikio Eto Faculty of Science and Technology, Keio University, Japan
Kondo effect in multi-level and multi-valley quantum dots Mikio Eto Faculty of Science and Technology, Keio University, Japan Outline 1. Introduction: next three slides for quantum dots 2. Kondo effect
Orbital Tomography: A Method to Obtain the Orbital-Projected DOS from ARPES
Orbital Tomography: A Method to Obtain the Orbital-Projected DOS from ARPES Motivation ARPES data from Stephen Berkebile et al. (2007) hν (21eV) ARPES Intensity e- (20-3) Uniaxially ordered para-sexiphenyl
Strong Correlation Effects in Fullerene Molecules and Solids
Strong Correlation Effects in Fullerene Molecules and Solids Fei Lin Physics Department, Virginia Tech, Blacksburg, VA 2461 Fei Lin (Virginia Tech) Correlations in Fullerene SESAPS 211, Roanoke, VA 1 /
Mn in GaAs: from a single impurity to ferromagnetic layers
Mn in GaAs: from a single impurity to ferromagnetic layers Paul Koenraad Department of Applied Physics Eindhoven University of Technology Materials D e v i c e s S y s t e m s COBRA Inter-University Research
Crystal Relaxation, Elasticity, and Lattice Dynamics
http://exciting-code.org Crystal Relaxation, Elasticity, and Lattice Dynamics Pasquale Pavone Humboldt-Universität zu Berlin http://exciting-code.org PART I: Structure Optimization Pasquale Pavone Humboldt-Universität
Introduction to Density Functional Theory with Applications to Graphene Branislav K. Nikolić
Introduction to Density Functional Theory with Applications to Graphene Branislav K. Nikolić Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, U.S.A. http://wiki.physics.udel.edu/phys824
Laser Induced Control of Condensed Phase Electron Transfer
Laser Induced Control of Condensed Phase Electron Transfer Rob D. Coalson, Dept. of Chemistry, Univ. of Pittsburgh Yuri Dakhnovskii, Dept. of Physics, Univ. of Wyoming Deborah G. Evans, Dept. of Chemistry,
Damping of magnetization dynamics
Damping of magnetization dynamics Andrei Kirilyuk! Radboud University, Institute for Molecules and Materials, Nijmegen, The Netherlands 1 2 Landau-Lifshitz equation N Heff energy gain:! torque equation:
Crystal Properties. MS415 Lec. 2. High performance, high current. ZnO. GaN
Crystal Properties Crystal Lattices: Periodic arrangement of atoms Repeated unit cells (solid-state) Stuffing atoms into unit cells Determine mechanical & electrical properties High performance, high current
Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model
Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model Dissertation zur Erlangung des naturwissenschaftlichen Doktorgrades der Julius-Maximilians-Universität
Influences of alkyl side-chain length on the carrier mobility in organic
Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C. This journal is The Royal Society of Chemistry 2016 Supporting Information Influences of alkyl side-chain length on the carrier
Graphene and Carbon Nanotubes
Graphene and Carbon Nanotubes 1 atom thick films of graphite atomic chicken wire Novoselov et al - Science 306, 666 (004) 100μm Geim s group at Manchester Novoselov et al - Nature 438, 197 (005) Kim-Stormer
Hole dynamics in frustrated antiferromagnets: Coexistence of many-body and free-like excitations
Hole dynamics in frustrated antiferromagnets: Coexistence of many-body and free-like excitations Collaborators: Luis O. Manuel Instituto de Física Rosario Rosario, Argentina Adolfo E. Trumper (Rosario)
In-class exercises. Day 1
Physics 4488/6562: Statistical Mechanics http://www.physics.cornell.edu/sethna/teaching/562/ Material for Week 8 Exercises due Mon March 19 Last correction at March 5, 2018, 8:48 am c 2017, James Sethna,
Zero- or two-dimensional?
Stacked layers of submonolayer InAs in GaAs: Zero- or two-dimensional? S. Harrison*, M. Young, M. Hayne, P. D. Hodgson, R. J. Young A. Schliwa, A. Strittmatter, A. Lenz, H. Eisele, U. W. Pohl, D. Bimberg
Non-Continuum Energy Transfer: Phonons
Non-Continuum Energy Transfer: Phonons D. B. Go Slide 1 The Crystal Lattice The crystal lattice is the organization of atoms and/or molecules in a solid simple cubic body-centered cubic hexagonal a NaCl
Electronic structure of correlated electron systems. G.A.Sawatzky UBC Lecture
Electronic structure of correlated electron systems G.A.Sawatzky UBC Lecture 6 011 Influence of polarizability on the crystal structure Ionic compounds are often cubic to maximize the Madelung energy i.e.
Theoretical approaches towards the understanding of organic semiconductors:
Claudia Ambrosch-Draxl Chair of Atomistic Modelling and Design of Materials University of Leoben Theoretical approaches towards the understanding of organic semiconductors: from electronic and optical
Supplementary Figures
Supplementary Figures 8 6 Energy (ev 4 2 2 4 Γ M K Γ Supplementary Figure : Energy bands of antimonene along a high-symmetry path in the Brillouin zone, including spin-orbit coupling effects. Empty circles
Organic Conductors and Superconductors: signatures of electronic correlations Martin Dressel 1. Physikalisches Institut der Universität Stuttgart
Organic Conductors and Superconductors: signatures of electronic correlations Martin Dressel 1. Physikalisches Institut der Universität Stuttgart Outline 1. Organic Conductors basics and development 2.