High pressure core structures of Si nanoparticles for solar energy conversion
|
|
- Mark Morrison
- 5 years ago
- Views:
Transcription
1 High pressure core structures of Si nanoparticles for solar energy conversion S. Wippermann, M. Vörös, D. Rocca, A. Gali, G. Zimanyi, G. Galli [Phys. Rev. Lett. 11, 4684 (213)] NSF/Solar DMR NISE-project Wi3879/1-1
2 Multiple Exciton Generation (MEG) Hot exciton relaxes by creating another electron-hole pair, instead of thermalizing to the band edges 2% effect in bulk semiconductors, but significantly more efficient in quantumconfined nanostructures M. Beard, JPCL 2, 1282 (211)
3 Multiple Exciton Generation (MEG) Hot exciton relaxes by creating another electron-hole pair, instead of thermalizing to the band edges 2% effect in bulk semiconductors, but significantly more efficient in quantumconfined nanostructures M. Beard, JPCL 2, 1282 (211) Key problem: Quantum confinement required for efficient MEG, but pushes electronic gap beyond solar spectrum
4 Multiple Exciton Generation (MEG) Hot exciton relaxes by creating another electron-hole pair, instead of thermalizing to the band edges 2% effect in bulk semiconductors, but significantly more efficient in quantumconfined nanostructures M. Beard, JPCL 2, 1282 (211) Key problem: Quantum confinement required for efficient MEG, but pushes electronic gap beyond solar spectrum Idea: MEG observed in Si: gap/wavefunction engineering possible? => look at high pressure phases
5 Phases of Si under pressure slow pressure release (~8 GPa) R8 (Si-XII) ambient pressure BC8 (Si-III) metal β-tin (Si-II) Eg = 1.1 ev pressure (~12 GPa) Eg =.24 ev semimetal annealing (47 K) hex. diam. (Si-IV) Si-I Eg =.95 ev
6 Phases of Si under pressure slow pressure release (~8 GPa) R8 (Si-XII) ambient pressure BC8 (Si-III) β-tin (Si-II) metal Eg = 1.1 ev pressure (~12 GPa) fast pressure release (<1ms) Eg =.24 ev Si-XIII, Si-IX only incomplete structural information known semimetal annealing (47 K) hex. diam. (Si-IV) Si-I Eg =.95 ev
7 Phases of Si under pressure slow pressure release (~8 GPa) R8 (Si-XII) ambient pressure BC8 (Si-III) β-tin (Si-II) metal Eg = 1.1 ev pressure (~12 GPa) fast pressure release (<1ms) Eg =.24 ev Si-XIII, Si-IX only incomplete structural information known (yet) hypothetical phases of Si semimetal annealing (47 K) hex. diam. (Si-IV) Si-I Ibam (Si-IX??) bct ST12 Eg =.95 ev
8 Phases of Si under pressure BC8 is a metastable phase of silicon, in analogy to diamond being a metastable phase of carbon R8 (Si-XII) slow pressure release (~8 GPa) ambient pressure BC8 (Si-III) β-tin (Si-II) metal Eg = 1.1 ev pressure (~12 GPa) fast pressure release (<1ms) Eg =.24 ev Si-XIII, Si-IX only incomplete structural information known (yet) hypothetical phases of Si semimetal annealing (47 K) hex. diam. (Si-IV) Si-I Ibam (Si-IX??) bct ST12 Eg =.95 ev
9 High pressure Si nanoparticles Si34H36 (R8) Si34H38 (BC8) Si42H48 (Ibam) Si35H36 (cd) Si39H4 (hd) Si46H52 (ST12) Si44H48 (bct)
10 Electronic properties: low gaps for BC8 BC8 is a semi-metal in the bulk,.3 ev direct overlap at the H-point Quantum confinement opens gap in BC8 nanoparticles BC8 NPs feature much smaller gaps than Si-I NPs
11 Electronic properties: low gaps for BC8 BC8 is a semi-metal in the bulk,.3 ev direct overlap at the H-point Quantum confinement opens gap in BC8 nanoparticles BC8 NPs feature much smaller gaps than Si-I NPs
12 Electronic properties: low gaps for BC8 GW calculations confirm trends observed at single particle level of theory* Si-BC8 NP GW gaps ideal for solar energy conversion in 4-8nm size range, where MEG is still efficient for Si-I NPs GW gaps provide upper estimate: reconstructions, excitonic effects further reduce gaps Si123H1 Si144H ev 1.1 ev 1.8 ev.5 ev *Fitting performed including known GW bulk gaps; theory: H.-V. Nguyen et al., PRB 85, 8111 (212)
13 Impact ionization: Si-BC8 wins over Si-I Impact ionization (II) is dominating contribution to MEG [1]; calculate II rates from first principles [M. Vörös, D. Rocca, G. Galli, G. Zimanyi, A. Gali, PRB 213 (accepted)] [1] A. Piryatinski et el., J. Chem. Phys. 133, 8458 (21); K. Velizhanin et al., Phys. Rev. Lett. 16, 2741 (211)
14 Impact ionization: Si-BC8 wins over Si-I Impact ionization (II) is dominating contribution to MEG [1]; calculate II rates from first principles [M. Vörös, D. Rocca, G. Galli, G. Zimanyi, A. Gali, PRB 213 (accepted)] [1] A. Piryatinski et el., J. Chem. Phys. 133, 8458 (21); K. Velizhanin et al., Phys. Rev. Lett. 16, 2741 (211)
15 Impact ionization: Si-BC8 wins over Si-I Impact ionization (II) is dominating contribution to MEG [1]; calculate II rates from first principles [M. Vörös, D. Rocca, G. Galli, G. Zimanyi, A. Gali, PRB 213 (accepted)] BC8 NPs feature lower activation threshold on absolute energy scale & order of magnitude higher impact ionization rate at same energies and same NP size! [1] A. Piryatinski et el., J. Chem. Phys. 133, 8458 (21); K. Velizhanin et al., Phys. Rev. Lett. 16, 2741 (211)
16 BC8 NPs discovered in black silicon Black Silicon discovered by E. Mazur in 1999, very low reflectance, sub Si bandgap optical absorption fs-laser irradiation in SF6 or Se atmosphere creates nanopillars on Si surface Laser-induced recoil pressure waves create BC8 & R8 Si NPs in a-si regions within core of nanopillars (BC8) => Proof that BC8 NPs exist and can be prepared experimentally! M. Smith, E. Mazur et al., J. Appl. Phys. 11, (211)
17 Embedded high pressure phase Si NPs Experimental preparation of BC8 NPs requires kinetic trapping in host material After initial calculations on hydrogenated high pressure Si NPs, now investigating high pressure Si NPs embedded in amorphous Si Creation of accurate structural models by ab initio molecular dynamics Work in progress* Si-I in a-si Si-II (β-tin) in a-si Si-III (BC8) in a-si *regarding embedding see also: Complementary transport channels in Si-ZnS nanocomposites (4:18pm)
18 Summary (Metastable) high pressure phases of elemental semiconductors allow for gap engineering of nanoparticles (NPs), while retaining efficient multiple exciton generation (MEG) BC8 is a metastable phase of silicon, in analogy to diamond being a metastable phase of carbon Si-BC8 NPs predicted to feature efficient MEG within the solar spectrum NSF/Solar DMR NISE-project Wi3879/1-1
19 Thanks to our colleagues and don t miss our related talks! Session U38/W38, Thursday March 21st, room :3pm-12:15pm: Germanium nanoparticles for solar energy conversion 4:18pm-4:3pm: Complementary transport channels in Si-ZnS nanocomposites 12:39pm-12:51pm: Monte Carlo modeling of charge transport in nanocrystalline PbSe films
20 Optical properties (TD-DFT RPA) red-shifted optical absorption onset for high density phases (BC8, R8, Ibam) less pronounced for ST12 and low density phases (bct, hd)
21 Density functional theory (DFT): Hohenberg-Kohn theorem: E e [n] =T [n]+ 1 n(r)n(r ) drdr + 2 r r [Walter Kohn, Nobel Prize for chemistry in 1998] E XC [n] E LDA XC [n] = n(r) hom XC (n(r))dr n(r)v (r)dr + E XC [n] atomic positions interatomic forces Starting point: initial geometry external potential n(r ) r r dr + V (r)+ ELDA XC n(r) structurally relaxed ground-state Kohn-Sham self-consistent electron structure j (r) = j j (r) n(r) = occ. j j(r) 2 vibrational and thermal properties electronic properties spectroscopic and transport properties
22 Excited states (GW/BSE) DFT disregards screened e--e- interaction and e--h interaction for excited states => band gap underestimation, wrong distribution of spectral weights Perturbative approaches for including screening (GW) and e--h interaction (Bethe-Salpeter), starting from Quantum Liouville equation h dˆ (t) i = H (t), ˆ(t) dt Z i (r, r, t) = v (r, t) v (r, t) v single particle occ. orbitals H (r, r, t) (r, t)dr = + self-energy X Z 1 2 r + vh (r, t) + vext (r, t) 2 (r, t) time-dep. perturbation, (r, r, t) (r, t)dr i. e. electromagn. field statically screened 1 Bethe-Salpeter COH (r, r ) = (r r )Wp (r, r ) 2 X equation (BSE) SEX (r, r, t) = v (r, t) v (r, t)w (r, r ) screened Coulomb interaction v
23 Excited states (GW/BSE) To correct for DFT s band gap underestimation, quasiparticle energies can be obtained in GW approximation from GW (r, r ; i!) = 1 2 W (r, r )= Z Z G(r, r ; i(!! ))W (r, r ; i! )d! Screened Coulomb interaction required (in random phase (RPA) approx.) 1 (r, r )v c (r, r )dr Bottleneck: calculation, storage & inversion of dielectric matrix is very computationally demanding, involves large sums over empty states and is hard to converge Solution: spectral representation of RPA dielectric matrix; obtain matrix from directly calculating eigenvectors and eigenvalues = NX i=1 ṽ i i ṽ H i = NX i=1 ṽ i ( i 1)ṽ H i + I => no summation over empty states, no inversion, storage of eigenvector/-value pairs only!
24 How to calculate the screening Obtaining the eigenvectors/-values does NOT require explicit knowledge of the matrix; knowledge of the action of the matrix on an arbitrary vector is sufficient! in linear response: charge density response to perturbation of self-consist. field V SCF can be evaluated from density functional perturbation theory orthogonal iteration procedure to obtain eigenvectors/-values, using as trial potentials V SCF in RPA fast monotonous decay of dielectric eigenvalue spectrum single parameter numerical accuracy ( I) V SCF = v c n N eig n to control = NX i=1 ṽ i i ṽ H i = NX i=1 ṽ i ( i 1)ṽ H i + I [H. Wilson et al., PRB 79, (29); D. Rocca et al., J. Chem. Phys. 133, (21); H.-V. Nguyen et al., PRB 85, 8111 (212)]
25 Ab initio impact ionization (II) rates Exciton -> biexciton decay rate from Fermi s Golden Rule with RPA statically screened Coulomb interaction (Rydberg atomic units): W i =2 f X i W XX f 2 (E i E f ) Exciton (X i ) and biexciton (XX f ) states approximated as singly and doubly excited Slater determinants build up from the DFT orbitals + j =4 klc ( V lckj V kclj 2 + V lckj 2 + V kclj 2 ) [ j ( l c + k )] a =4 lbc ( V aclb V ablc 2 + V aclb 2 + V ablc 2 ) [ a ( b l + c )] ja = a + + j j ( l c + k ) 2 (E) = ja ja [( a j ) E] a ( b l + c ) 2 ja [( a j) E] a j E 1 [M. Vörös, D. Rocca, G. Galli, G. Zimanyi, A. Gali, PRB 213 (accepted)] 5 mev
Multiple Exciton Generation in Si and Ge Nanoparticles with High Pressure Core Structures
Multiple Exciton Generation in Si and Ge Nanoparticles with High Pressure Core Structures S. Wippermann, M. Vörös, D. Rocca, A. Gali, G. Zimanyi, G. Galli NanoMatFutur DPG-214, 4/3/214 Multiple Exciton
More informationSemiconducting nano-composites for solar energy conversion: insights from ab initio calculations. S. Wippermann, G. Galli
Semiconducting nano-composites for solar energy conversion: insights from ab initio calculations S. Wippermann, G. Galli ICAMP-12, 08/10/2012 Search for materials to harvest light: Desperately seeking
More informationSearch for materials to harvest light
Solar nanocomposites with complementary charge extraction pathways for electrons and holes: Si embedded in ZnS S. Wippermann, M. Vörös, F. Gygi, A. Gali, G. Zimanyi, G. Galli NanoMatFutur DPG-2014, 04/03/2014
More informationSi-nanoparticles embedded in solid matrices for solar energy conversion: electronic and optical properties from first principles
Si-nanoparticles embedded in solid matrices for solar energy conversion: electronic and optical properties from first principles S. Wippermann, M. Vörös, D. Rocca, T. Li, A. Gali, G. Zimanyi, F. Gygi,
More informationAndré Schleife Department of Materials Science and Engineering
André Schleife Department of Materials Science and Engineering Yesterday you (should have) learned this: http://upload.wikimedia.org/wikipedia/commons/e/ea/ Simple_Harmonic_Motion_Orbit.gif 1. deterministic
More informationInterface-Controlled Materials for Solar Energy Conversion: semiconducting nanocrystal-solids and solid-liquid interfaces
Interface-Controlled Materials for Solar Energy Conversion: semiconducting nanocrystal-solids and solid-liquid interfaces S. Wippermann Max-Planck-Institut für Eisenforschung, Düsseldorf NanoMatFutur 13N12972
More informationAb Initio Calculations for Large Dielectric Matrices of Confined Systems Serdar Ö güt Department of Physics, University of Illinois at Chicago, 845 We
Ab Initio Calculations for Large Dielectric Matrices of Confined Systems Serdar Ö güt Department of Physics, University of Illinois at Chicago, 845 West Taylor Street (M/C 273), Chicago, IL 60607 Russ
More informationMultiple Exciton Generation in Quantum Dots. James Rogers Materials 265 Professor Ram Seshadri
Multiple Exciton Generation in Quantum Dots James Rogers Materials 265 Professor Ram Seshadri Exciton Generation Single Exciton Generation in Bulk Semiconductors Multiple Exciton Generation in Bulk Semiconductors
More informationMulti-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
More informationOptical 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
More informationExcitation Dynamics in Quantum Dots. Oleg Prezhdo U. Washington, Seattle
Excitation Dynamics in Quantum Dots Oleg Prezhdo U. Washington, Seattle Warwick August 27, 2009 Outline Time-Domain Density Functional Theory & Nonadiabatic Molecular Dynamics Quantum backreaction, surface
More informationDept of Mechanical Engineering MIT Nanoengineering group
1 Dept of Mechanical Engineering MIT Nanoengineering group » To calculate all the properties of a molecule or crystalline system knowing its atomic information: Atomic species Their coordinates The Symmetry
More informationOptical 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
More informationNovel Silicon Phases and Nanostructures for Solar Energy Conversion
Novel Silicon Phases and Nanostructures for Solar Energy Conversion Stefan Wippermann, E. Scalise, M. Vörös, D. Rocca, A. Gali, F. Gygi, G. Zimanyi, G. Galli E-MRS Spring Meeting, 23.05.2017 NanoMatFutur
More informationSUPPLEMENTARY INFORMATION
doi:10.1038/nature13734 1. Gate dependence of the negatively charged trion in WS 2 monolayer. We test the trion with both transport and optical measurements. The trion in our system is negatively charged,
More informationFirst-principles Molecular Dynamics Simulations
First-principles Molecular Dynamics Simulations François Gygi University of California, Davis fgygi@ucdavis.edu http://eslab.ucdavis.edu http://www.quantum-simulation.org MICCoM Computational School, Jul
More informationLinear-response excitations. Silvana Botti
from finite to extended systems 1 LSI, CNRS-CEA-École Polytechnique, Palaiseau, France 2 LPMCN, CNRS-Université Lyon 1, France 3 European Theoretical Spectroscopy Facility September 3, 2008 Benasque, TDDFT
More informationElectronic and optical properties of graphene- and graphane-like SiC layers
Electronic and optical properties of graphene- and graphane-like SiC layers Paola Gori, ISM, CNR, Rome, Italy Olivia Pulci, Margherita Marsili, Università di Tor Vergata, Rome, Italy Friedhelm Bechstedt,
More informationTime-dependent density functional theory (TDDFT)
Advanced Workshop on High-Performance & High-Throughput Materials Simulations using Quantum ESPRESSO ICTP, Trieste, Italy, January 16 to 27, 2017 Time-dependent density functional theory (TDDFT) Ralph
More informationQuantum confined nanocrystals and nanostructures for high efficiency solar photoconversion Matthew C. Beard
Quantum confined nanocrystals and nanostructures for high efficiency solar photoconversion Matthew C. Beard NREL is a national laboratory of the U.S. Department of Energy, Office of Energy Efficiency and
More informationIntroduction to Density Functional Theory
1 Introduction to Density Functional Theory 21 February 2011; V172 P.Ravindran, FME-course on Ab initio Modelling of solar cell Materials 21 February 2011 Introduction to DFT 2 3 4 Ab initio Computational
More informationTime-dependent density functional theory (TDDFT)
04/05/16 Hands-on workshop and Humboldt-Kolleg: Density-Functional Theory and Beyond - Basic Principles and Modern Insights Isfahan University of Technology, Isfahan, Iran, May 2 to 13, 2016 Time-dependent
More informationMany electrons: Density functional theory Part II. Bedřich Velický VI.
Many electrons: Density functional theory Part II. Bedřich Velický velicky@karlov.mff.cuni.cz VI. NEVF 514 Surface Physics Winter Term 013-014 Troja 1 st November 013 This class is the second devoted to
More informationDensity Functional Theory for Electrons in Materials
Density Functional Theory for Electrons in Materials Richard M. Martin Department of Physics and Materials Research Laboratory University of Illinois at Urbana-Champaign 1 Density Functional Theory for
More informationPreface Introduction to the electron liquid
Table of Preface page xvii 1 Introduction to the electron liquid 1 1.1 A tale of many electrons 1 1.2 Where the electrons roam: physical realizations of the electron liquid 5 1.2.1 Three dimensions 5 1.2.2
More informationsmal band gap Saturday, April 9, 2011
small band gap upper (conduction) band empty small gap valence band filled 2s 2p 2s 2p hybrid (s+p)band 2p no gap 2s (depend on the crystallographic orientation) extrinsic semiconductor semi-metal electron
More informationThe electronic structure of materials 2 - DFT
Quantum mechanics 2 - Lecture 9 December 19, 2012 1 Density functional theory (DFT) 2 Literature Contents 1 Density functional theory (DFT) 2 Literature Historical background The beginnings: L. de Broglie
More informationSupporting Information for Interfacial Effects on. the Band Edges of Functionalized Si Surfaces in. Liquid Water
Supporting Information for Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water Tuan Anh Pham,,, Donghwa Lee, Eric Schwegler, and Giulia Galli, Department of Chemistry, University
More informationPhotoelectronic properties of chalcopyrites for photovoltaic conversion:
Photoelectronic properties of chalcopyrites for photovoltaic conversion: self-consistent GW calculations Silvana Botti 1 LSI, CNRS-CEA-École Polytechnique, Palaiseau, France 2 LPMCN, CNRS-Université Lyon
More informationBand calculations: Theory and Applications
Band calculations: Theory and Applications Lecture 2: Different approximations for the exchange-correlation correlation functional in DFT Local density approximation () Generalized gradient approximation
More informationProgress & challenges with Luttinger-Ward approaches for going beyond DFT
Progress & challenges with Luttinger-Ward approaches for going beyond DFT Sohrab Ismail-Beigi Yale University Dept. of Applied Physics and Physics & CRISP (NSF MRSEC) Ismail-Beigi, Phys. Rev. B (2010)
More informationIntroduction to DFT and its Application to Defects in Semiconductors
Introduction to DFT and its Application to Defects in Semiconductors Noa Marom Physics and Engineering Physics Tulane University New Orleans The Future: Computer-Aided Materials Design Can access the space
More informationBasics of density-functional theory and fast guide to actual calculations Matthias Scheffler
Basics of density-functional theory and fast guide to actual calculations Matthias Scheffler http://www.fhi-berlin.mpg.de/th/th.html I. From the many-particle problem to the Kohn-Sham functional II. From
More informationarxiv:cond-mat/ v1 [cond-mat.mtrl-sci] 10 May 2006
Optical excitations in organic molecules, clusters and defects studied by first-principles Green s function methods arxiv:cond-mat/65248v [cond-mat.mtrl-sci] May 26 Murilo L. Tiago (a) and James R. Chelikowsky
More informationBand Structure Calculations; Electronic and Optical Properties
; Electronic and Optical Properties Stewart Clark University of Outline Introduction to band structures Calculating band structures using Castep Calculating optical properties Examples results Some applications
More informationSupplementary Information
Supplementary Information Marco Govoni 1, Ivan Marri 2, and Stefano Ossicini 2,3 1 Department of Physics, University of Modena and Reggio Emilia, via Campi 213/A, 41125 Modena, Italy 2 Department of Science
More informationKey concepts in Density Functional Theory (II) Silvana Botti
Kohn-Sham scheme, band structure and optical spectra European Theoretical Spectroscopy Facility (ETSF) CNRS - Laboratoire des Solides Irradiés Ecole Polytechnique, Palaiseau - France Temporary Address:
More informationLarge scale GW calculations
M. Govoni, UoC & ANL T.A. Pham, LLNL Nguyen H.-Viet, Vietnam Acad. of Sci.&Technology D. Rocca, U.Lorraine, France H. Wilson RMIT Univ., Australia I.Hamada, P. Scherpelz, NIMS, UoC Japan & UoC Large scale
More informationIntroduction 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
More informationElectroluminescence from Silicon and Germanium Nanostructures
Electroluminescence from silicon Silicon Getnet M. and Ghoshal S.K 35 ORIGINAL ARTICLE Electroluminescence from Silicon and Germanium Nanostructures Getnet Melese* and Ghoshal S. K.** Abstract Silicon
More informationThree-Dimensional Silicon-Germanium Nanostructures for Light Emitters and On-Chip Optical. Interconnects
Three-Dimensional Silicon-Germanium Nanostructures for Light Emitters and On-Chip Optical eptember 2011 Interconnects Leonid Tsybeskov Department of Electrical and Computer Engineering New Jersey Institute
More informationStrained Silicon, Electronic Band Structure and Related Issues.
Strained Silicon, Electronic Band Structure and Related Issues. D. Rideau, F. Gilibert, M. Minondo, C. Tavernier and H. Jaouen STMicroelectronics,, Device Modeling 850 rue Jean Monnet, BP 16, F-38926 Crolles
More informationMore Efficient Solar Cells via Multi Exciton Generation
More Efficient Solar Cells via Multi Exciton Generation By: MIT Student Instructor: Gang Chen May 14, 2010 1 Introduction Sunlight is the most abundant source of energy available on Earth and if properly
More informationSimulating Spectra. Travis Jones 19 Jan 2018
Simulating Spectra Travis Jones 19 Jan 2018 Introduction Why should you care about calculating spectra? What kinds of spectra can you compute? What types of approaches are there? What are the pitfalls?
More informationSupplementary Figure 1 Two-dimensional map of the spin-orbit coupling correction to the scalar-relativistic DFT/LDA band gap. The calculations were
Supplementary Figure 1 Two-dimensional map of the spin-orbit coupling correction to the scalar-relativistic DFT/LDA band gap. The calculations were performed for the Platonic model of PbI 3 -based perovskites
More informationModified Becke-Johnson (mbj) exchange potential
Modified Becke-Johnson (mbj) exchange potential Hideyuki Jippo Fujitsu Laboratories LTD. 2015.12.21-22 OpenMX developer s meeting @ Kobe Overview: mbj potential The semilocal exchange potential adding
More informationTheoretical Framework for Electronic & Optical Excitations, the GW & BSE Approximations and Considerations for Practical Calculations
Theoretical Framework for Electronic & Optical Excitations, the GW & BSE Approximations and Considerations for Practical Calculations Mark S Hybertsen Center for Functional Nanomaterials Brookhaven National
More informationDensity Functional Theory. Martin Lüders Daresbury Laboratory
Density Functional Theory Martin Lüders Daresbury Laboratory Ab initio Calculations Hamiltonian: (without external fields, non-relativistic) impossible to solve exactly!! Electrons Nuclei Electron-Nuclei
More informationSupporting information for: Novel Excitonic Solar Cells in Phosphorene-TiO 2. Heterostructures with Extraordinary Charge. Separation Efficiency
Supporting information for: Novel Excitonic Solar Cells in Phosphorene-TiO 2 Heterostructures with Extraordinary Charge Separation Efficiency Liujiang Zhou,,, Jin Zhang,, Zhiwen Zhuo, Liangzhi Kou, Wei
More informationDefects in Semiconductors
Defects in Semiconductors Mater. Res. Soc. Symp. Proc. Vol. 1370 2011 Materials Research Society DOI: 10.1557/opl.2011. 771 Electronic Structure of O-vacancy in High-k Dielectrics and Oxide Semiconductors
More informationMBPT and TDDFT Theory and Tools for Electronic-Optical Properties Calculations in Material Science
MBPT and TDDFT Theory and Tools for Electronic-Optical Properties Calculations in Material Science Dott.ssa Letizia Chiodo Nano-bio Spectroscopy Group & ETSF - European Theoretical Spectroscopy Facility,
More informationAll electron optimized effective potential method for solids
All electron optimized effective potential method for solids Institut für Theoretische Physik Freie Universität Berlin, Germany and Fritz Haber Institute of the Max Planck Society, Berlin, Germany. 22
More informationMinimal 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
More information(002)(110) (004)(220) (222) (112) (211) (202) (200) * * 2θ (degree)
Supplementary Figures. (002)(110) Tetragonal I4/mcm Intensity (a.u) (004)(220) 10 (112) (211) (202) 20 Supplementary Figure 1. X-ray diffraction (XRD) pattern of the sample. The XRD characterization indicates
More informationGW and Bethe-Salpeter Equation Approach to Spectroscopic Properties. Steven G. Louie
GW and Bethe-Salpeter Equation Approach to Spectroscopic Properties Steven G. Louie Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National
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 informationSUPPLEMENTARY INFORMATION
Synthesis of an open-framework allotrope of silicon Duck Young Kim, Stevce Stefanoski, Oleksandr O. Kurakevych, Timothy A. Strobel Electronic structure calculations Electronic structure calculations and
More informationElectronic and Optical Properties of Silicon Nanocrystals
Electronic and Optical Properties of Silicon Nanocrystals Ceyhun Bulutay and Stefano Ossicini 2 Department of Physics, Bilkent University, Bilkent, Ankara 68, Turkey 2 CNR-INFM-S 3 and Dipartimento di
More informationDFT: Exchange-Correlation
DFT: Exchange-Correlation Local functionals, exact exchange and other post-dft methods Paul Tulip Centre for Materials Physics Department of Physics University of Durham Outline Introduction What is exchange
More informationNonlocal exchange correlation in screened-exchange density functional methods
Nonlocal exchange correlation in screened-exchange density functional methods Byounghak Lee and Lin-Wang Wang Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California
More informationUniversity of Chinese Academy of Sciences, Beijing , People s Republic of China,
SiC 2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cell Liu-Jiang Zhou,, Yong-Fan Zhang, Li-Ming Wu *, State Key Laboratory of Structural Chemistry, Fujian Institute of Research
More informationNCTS One-Day Workshop. Yasutami Takada. cf. YT, Ryo Maezono, & Kanako Yoshizawa, Phys. Rev. B 92, (2015)
NCTS One-Day Workshop Emergence of a spin-singlet resonance state with Kondo temperature well beyond 1000K in the proton-embedded electron gas: New route to room-temperature superconductivity Yasutami
More informationMany electron effects in semiconductor quantum dots
Bull. Mater. Sci., Vol. 26, No. 1, January 2003, pp. 63 67. Indian Academy of Sciences. Many electron effects in semiconductor quantum dots K PANDEY*, MANOJ K HABOLA, V ANJAN and VIJAY A SINGH Physics
More informationCore-level Spectroscopies with FEFF9 and OCEAN
Soleil Theory Day Synchrotron SOLEIL, Grand Amphi 6/5/2014 Core-level Spectroscopies with FEFF9 and OCEAN J. J. Rehr 1,4 K. Gilmore, 2,4 J. Kas, 1 J. Vinson, 3 E. Shirley 3 1 University of Washington,
More informationDevelopment and application for X-ray excited optical luminescence (XEOL) technology at STXM beamline of SSRF
Development and application for X-ray excited optical luminescence (XEOL) technology at STXM beamline of SSRF Content Introduction to XEOL Application of XEOL Development and Application of XEOL in STXM
More informationQuantum Simulations of Nano- Materials for Renewable Energy
Quantum Simulations of Nano- Materials for Renewable Energy Zhigang Wu zhiwu@mines.edu Department of Physics Colorado School of Mines, Golden, CO 80401 Extra Lecture in Modern Physics Class, CSM, 05/04/2010
More informationThe GW Approximation. Manish Jain 1. July 8, Department of Physics Indian Institute of Science Bangalore 1/36
1/36 The GW Approximation Manish Jain 1 Department of Physics Indian Institute of Science Bangalore July 8, 2014 Ground-state properties 2/36 Properties that are intrinsic to a system with all its electrons
More informationtunneling theory of few interacting atoms in a trap
tunneling theory of few interacting atoms in a trap Massimo Rontani CNR-NANO Research Center S3, Modena, Italy www.nano.cnr.it Pino D Amico, Andrea Secchi, Elisa Molinari G. Maruccio, M. Janson, C. Meyer,
More informationCurrent density functional theory for optical spectra Boeij, P.L. de; Kootstra, F.; Berger, Johannes; Leeuwen, R. van; Snijders, J.G.
University of Groningen Current density functional theory for optical spectra Boeij, P.L. de; Kootstra, F.; Berger, Johannes; Leeuwen, R. van; Snijders, J.G. Published in: The Journal of Chemical Physics
More informationStrongly Correlated Electron Systems Functionalized for Solar Cells and Memristors
Strongly Correlated Electron Systems Functionalized for Solar Cells and Memristors G.T. Zimanyi UC Davis The energy challenge is one of the greatest moral and intellectual imperatives of our age 1 Grand
More informationTutorial on DFPT and TD-DFPT: calculations of phonons and absorption spectra
Tutorial on DFPT and TD-DFPT: calculations of phonons and absorption spectra Iurii Timrov SISSA Scuola Internazionale Superiore di Studi Avanzati, Trieste Italy itimrov@sissa.it Computer modelling of materials
More informationSolid-State Optical Absorption from Optimally-Tuned Time- Dependent Screened Range- Separated Hybrids
Solid-State Optical Absorption from Optimally-Tuned Time- Dependent Screened Range- Separated Hybrids Sivan Refaely-Abramson University of California, Berkeley; Lawrence Berkeley National Laboratory TDDFT
More informationSolar Cell Materials and Device Characterization
Solar Cell Materials and Device Characterization April 3, 2012 The University of Toledo, Department of Physics and Astronomy SSARE, PVIC Principles and Varieties of Solar Energy (PHYS 4400) and Fundamentals
More informationOptical properties of single-layer, double-layer, and bulk MoS2
Optical properties of single-layer, double-layer, and bulk MoS Alejandro Molina-Sánchez, Ludger Wirtz, Davide Sangalli, Andrea Marini, Kerstin Hummer Single-layer semiconductors From graphene to a new
More informationIntroduction to Density Functional Theory
Introduction to Density Functional Theory S. Sharma Institut für Physik Karl-Franzens-Universität Graz, Austria 19th October 2005 Synopsis Motivation 1 Motivation : where can one use DFT 2 : 1 Elementary
More informationPotentials, periodicity
Potentials, periodicity Lecture 2 1/23/18 1 Survey responses 2 Topic requests DFT (10), Molecular dynamics (7), Monte Carlo (5) Machine Learning (4), High-throughput, Databases (4) NEB, phonons, Non-equilibrium
More informationElectron Emission from Diamondoids: a DMC Study. Neil D. Drummond Andrew J. Williamson Richard J. Needs and Giulia Galli
Electron Emission from Diamondoids: a DMC Study Neil D. Drummond Andrew J. Williamson Richard J. Needs and Giulia Galli October 18, 2005 1 Semiconductor Nanoparticles for Optoelectronic Devices (I) The
More informationTime-Dependent Density-Functional Theory
Summer School on First Principles Calculations for Condensed Matter and Nanoscience August 21 September 3, 2005 Santa Barbara, California Time-Dependent Density-Functional Theory X. Gonze, Université Catholique
More informationElectron energy loss spectroscopy (EELS)
Electron energy loss spectroscopy (EELS) Phil Hasnip Condensed Matter Dynamics Group Department of Physics, University of York, U.K. http://www-users.york.ac.uk/~pjh503 Many slides courtesy of Jonathan
More informationSolar Cells Based on. Quantum Dots: Multiple Exciton Generation and Intermediate Bands Antonio Luque, Antonio Marti, and Arthur J.
Solar Cells Based on Quantum Dots: Multiple Exciton Generation and Intermediate Bands Antonio Luque, Antonio Marti, and Arthur J. Nozik Student ID: 2004171039 Name: Yo-Han Choi Abstract Semiconductor quantum
More informationTeoría del Funcional de la Densidad (Density Functional Theory)
Teoría del Funcional de la Densidad (Density Functional Theory) Motivation: limitations of the standard approach based on the wave function. The electronic density n(r) as the key variable: Functionals
More informationPRESENTED BY: PROF. S. Y. MENSAH F.A.A.S; F.G.A.A.S UNIVERSITY OF CAPE COAST, GHANA.
SOLAR CELL AND ITS APPLICATION PRESENTED BY: PROF. S. Y. MENSAH F.A.A.S; F.G.A.A.S UNIVERSITY OF CAPE COAST, GHANA. OUTLINE OF THE PRESENTATION Objective of the work. A brief introduction to Solar Cell
More informationSpectroscopy of nanostructures: from optics to transport
Spectroscopy of nanostructures: from optics to transport Angel Rubio NanoBio Spectroscopy Group, Dpto. Física de Materiales, Universidad del País Vasco, Centro Mixto CSIC UPV/EHU and DIPC Edificio Korta,
More informationDensity matrix functional theory vis-á-vis density functional theory
Density matrix functional theory vis-á-vis density functional theory 16.4.007 Ryan Requist Oleg Pankratov 1 Introduction Recently, there has been renewed interest in density matrix functional theory (DMFT)
More informationLecture 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
More informationIntroduction to DFT and Density Functionals. by Michel Côté Université de Montréal Département de physique
Introduction to DFT and Density Functionals by Michel Côté Université de Montréal Département de physique Eamples Carbazole molecule Inside of diamant Réf: Jean-François Brière http://www.phys.umontreal.ca/~michel_
More informationReview of Optical Properties of Materials
Review of Optical Properties of Materials Review of optics Absorption in semiconductors: qualitative discussion Derivation of Optical Absorption Coefficient in Direct Semiconductors Photons When dealing
More informationCombining quasiparticle energy calculations with exact-exchange density-functional theory
Combining quasiparticle energy calculations with exact-exchange density-functional theory Patrick Rinke 1, Abdallah Qteish 1,2, Jörg Neugebauer 1,3,4, Christoph Freysoldt 1 and Matthias Scheffler 1 1 Fritz-Haber-Institut
More informationLecture 8: Introduction to Density Functional Theory
Lecture 8: Introduction to Density Functional Theory Marie Curie Tutorial Series: Modeling Biomolecules December 6-11, 2004 Mark Tuckerman Dept. of Chemistry and Courant Institute of Mathematical Science
More informationAl 2 O 3. Al Barrier Layer. Pores
Overview of DFT Calculations for Nanoscience and Nanotechnology Oğuz Gülseren Al 2 O 3 Al Barrier Layer Pores Jules Verne A Trip to the Moon, 1865 Nanostructures: a. Contain a countable number of atoms
More informationPhotoinduced Single- and Multiple- electron. Dynamics Processes Enhanced by Quantum. Confinement in Lead Halide Perovskite Quantum.
Supporting Information: Photoinduced Single- and Multiple- electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots Dayton J. Vogel 1, Andrei Kryjevski 2, Talgat
More informationAb initio Electronic Structure
Ab initio Electronic Structure M. Alouani IPCMS, UMR 7504, Université Louis Pasteur, Strasbourg France http://www-ipcms.u-strasbg.fr In coll. with: B. Arnaud, O. Bengone, Y. Dappe, and S. Lebègue 1965
More informationPseudopotential Theory of Semiconductor Quantum Dots
phys. stat. sol. (b) 224, No. 3, 727 734 (2001) Pseudopotential Theory of Semiconductor Quantum Dots Alex Zunger National Renewable Energy Laboratory, Golden, CO 80401, USA (Received July 31, 2000; accepted
More informationSolid State Theory: Band Structure Methods
Solid State Theory: Band Structure Methods Lilia Boeri Wed., 11:15-12:45 HS P3 (PH02112) http://itp.tugraz.at/lv/boeri/ele/ Plan of the Lecture: DFT1+2: Hohenberg-Kohn Theorem and Kohn and Sham equations.
More informationTime-dependent density functional theory : direct computation of excitation energies
CECAM Tutorial Electronic excitations and spectroscopies : Theory and Codes Lyon 007 Time-dependent density functional theory : direct computation of excitation energies X. Gonze Université Catholique
More informationTheoretical spectroscopy beyond quasiparticles
A direct approach to the calculation of many-body Green s functions: Theoretical spectroscopy beyond quasiparticles Lucia Reining Palaiseau Theoretical Spectroscopy Group Palaiseau Theoretical Spectroscopy
More informationStructure, energetics, and vibrational properties of Si-H bond dissociation in silicon
PHYSICAL REVIEW B VOLUME 59, NUMBER 20 15 MAY 1999-II Structure, energetics, and vibrational properties of Si-H bond dissociation in silicon Blair Tuttle Department of Physics, University of Illinois,
More informationAb initio calculation of the exchange-correlation kernel in extended systems
Ab initio calculation of the exchange-correlation kernel in extended systems Gianni Adragna, 1 Rodolfo Del Sole, 1 and Andrea Marini 2 1 Istituto Nazionale per la Fisica della Materia e Dipartimento di
More informationWalter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory.
Walter Kohn was awarded with the Nobel Prize in Chemistry in 1998 for his development of the density functional theory. Walter Kohn receiving his Nobel Prize from His Majesty the King at the Stockholm
More informationAdvanced TDDFT PDF Created with deskpdf PDF Writer - Trial ::
Advanced TDDFT TDDFT Humanity has advanced, when it has advanced, not because it has been sober, responsible, and cautious, but because it has been playful, rebellious, and immature Tom Robbins US novelist
More information