skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations

Authors:
; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Argonne-Northwestern Solar Energy Research Center (ANSER)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1386538
DOE Contract Number:  
SC0001059
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 90; Journal Issue: 19; Related Information: ANSER partners with Northwestern University (lead); Argonne National Laboratory; University of Chicago; University of Illinois, Urbana-Champaign; Yale University; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
catalysis (homogeneous), catalysis (heterogeneous), solar (photovoltaic), solar (fuels), photosynthesis (natural and artificial), bio-inspired, hydrogen and fuel cells, electrodes - solar, defects, charge transport, spin dynamics, membrane, materials and chemistry by design, optics, synthesis (novel materials), synthesis (self-assembly)

Citation Formats

Li, Long-Hua, Kontsevoi, Oleg Y., and Freeman, Arthur J. Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations. United States: N. p., 2014. Web. doi:10.1103/PhysRevB.90.195203.
Li, Long-Hua, Kontsevoi, Oleg Y., & Freeman, Arthur J. Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations. United States. doi:10.1103/PhysRevB.90.195203.
Li, Long-Hua, Kontsevoi, Oleg Y., and Freeman, Arthur J. Sat . "Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations". United States. doi:10.1103/PhysRevB.90.195203.
@article{osti_1386538,
title = {Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations},
author = {Li, Long-Hua and Kontsevoi, Oleg Y. and Freeman, Arthur J.},
abstractNote = {},
doi = {10.1103/PhysRevB.90.195203},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 19,
volume = 90,
place = {United States},
year = {2014},
month = {11}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Solid State Effects on Exciton States and Optical Properties of PPV
journal, May 2002


Conjugated Polymer Photovoltaic Cells
journal, November 2004

  • Coakley, Kevin M.; McGehee, Michael D.
  • Chemistry of Materials, Vol. 16, Issue 23, p. 4533-4542
  • DOI: 10.1021/cm049654n

Bound excitons and optical properties of bulk trans -polyacetylene
journal, November 2004


Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
journal, March 2012


Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles
journal, August 2012


Plastic Solar Cells
journal, February 2001


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
journal, May 1998


Structural, electronic, and linear optical properties of organic photovoltaic PBTTT-C14 crystal
journal, April 2013

  • Li, Long-Hua; Kontsevoi, Oleg Y.; Rhim, S. H.
  • The Journal of Chemical Physics, Vol. 138, Issue 16
  • DOI: 10.1063/1.4802033

Suppression of Electron-Hole Correlations in 3D Polymer Materials
journal, July 2002


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


A New Class of Semiconducting Polymers for Bulk Heterojunction Solar Cells with Exceptionally High Performance
journal, September 2010

  • Liang, Yongye; Yu, Luping
  • Accounts of Chemical Research, Vol. 43, Issue 9, p. 1227-1236
  • DOI: 10.1021/ar1000296

The role of polymorphism in organic thin films: oligoacenes investigated from first principles
journal, December 2009


Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986


Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening
journal, November 1999


When Function Follows Form: Effects of Donor Copolymer Side Chains on Film Morphology and BHJ Solar Cell Performance
journal, November 2010

  • Szarko, Jodi M.; Guo, Jianchang; Liang, Yongye
  • Advanced Materials, Vol. 22, Issue 48, p. 5468-5472
  • DOI: 10.1002/adma.201002687

Ab-initio study of excitonic effects in conventional and organic semiconductors
journal, July 2005

  • Hummer, K.; Ambrosch-Draxl, C.; Bussi, G.
  • physica status solidi (b), Vol. 242, Issue 9
  • DOI: 10.1002/pssb.200461785

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002


Oligoacene exciton binding energies: Their dependence on molecular size
journal, February 2005


Highly Efficient Solar Cell Polymers Developed via Fine-Tuning of Structural and Electronic Properties
journal, June 2009

  • Liang, Yongye; Feng, Danqin; Wu, Yue
  • Journal of the American Chemical Society, Vol. 131, Issue 22, p. 7792-7799
  • DOI: 10.1021/ja901545q

Optical spectra and exchange-correlation effects in molecular crystals
journal, April 2008


2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response
journal, April 2012


Synthetic Control of Structural Order in N-Alkylthieno[3,4-c]pyrrole-4,6-dione-Based Polymers for Efficient Solar Cells
journal, June 2010

  • Piliego, Claudia; Holcombe, Thomas W.; Douglas, Jessica D.
  • Journal of the American Chemical Society, Vol. 132, Issue 22, p. 7595-7597
  • DOI: 10.1021/ja103275u

A Relativistic Equation for Bound-State Problems
journal, December 1951


Fine-Tuning of Fluorinated Thieno[3,4-b]thiophene Copolymer for Efficient Polymer Solar Cells
journal, February 2013

  • Wang, Hangxing; Yu, Xinfei; Yi, Chao
  • The Journal of Physical Chemistry C, Vol. 117, Issue 9
  • DOI: 10.1021/jp311031s

Efficient pseudopotentials for plane-wave calculations
journal, January 1991


Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation
journal, August 2009

  • Palummo, Maurizia; Hogan, Conor; Sottile, Francesco
  • The Journal of Chemical Physics, Vol. 131, Issue 8
  • DOI: 10.1063/1.3204938

Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach
journal, June 2002

  • Bussi, Giovanni; Ruini, Alice; Molinari, Elisa
  • Applied Physics Letters, Vol. 80, Issue 22
  • DOI: 10.1063/1.1483905

Frenkel versus charge-transfer exciton dispersion in molecular crystals
journal, November 2013


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Current trends in the optimization of low band gap polymers in bulk heterojunction photovoltaic devices
journal, January 2011

  • Szarko, Jodi M.; Guo, Jianchang; Rolczynski, Brian S.
  • Journal of Materials Chemistry, Vol. 21, Issue 22
  • DOI: 10.1039/c0jm04433d

Structures and properties of conjugated Donor–Acceptor copolymers for solar cell applications
journal, January 2012

  • Zhang, Zhi–Guo; Wang, Jizheng
  • Journal of Materials Chemistry, Vol. 22, Issue 10
  • DOI: 10.1039/c2jm14951f

Theory of optical absorption in diamond, Si, Ge, and GaAs
journal, April 1998


Electron-Hole Excitations in Semiconductors and Insulators
journal, September 1998


For the Bright Future-Bulk Heterojunction Polymer Solar Cells with Power Conversion Efficiency of 7.4%
journal, May 2010

  • Liang, Yongye; Xu, Zheng; Xia, Jiangbin
  • Advanced Materials, Vol. 22, Issue 20, p. E135-E138
  • DOI: 10.1002/adma.200903528

Ab initio calculation of the electronic and optical properties of solid pentacene
journal, March 2003


Electronic and optical excitations in crystalline conjugated polymers
journal, July 2002


Thieno[3,4- c ]pyrrole-4,6-dione-Based Donor−Acceptor Conjugated Polymers for Solar Cells
journal, January 2011

  • Guo, Xugang; Xin, Hao; Kim, Felix Sunjoo
  • Macromolecules, Vol. 44, Issue 2
  • DOI: 10.1021/ma101878w

Exciton properties of selected aromatic hydrocarbon systems
journal, February 2013

  • Roth, Friedrich; Mahns, Benjamin; Hampel, Silke
  • The European Physical Journal B, Vol. 86, Issue 2
  • DOI: 10.1140/epjb/e2012-30592-1

Benzobisthiazole−Thiophene Copolymer Semiconductors: Synthesis, Enhanced Stability, Field-Effect Transistors, and Efficient Solar Cells
journal, November 2009

  • Ahmed, Eilaf; Kim, Felix S.; Xin, Hao
  • Macromolecules, Vol. 42, Issue 22
  • DOI: 10.1021/ma9015278

AB-INITIO STUDY ON THE EXCITON BINDING ENERGIES IN ORGANIC SEMICONDUCTORS
journal, March 2006

  • Hummer, Kerstin; Puschnig, Peter; Sagmeister, Stephan
  • Modern Physics Letters B, Vol. 20, Issue 06
  • DOI: 10.1142/S0217984906010603

Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene
journal, November 2012


yambo: An ab initio tool for excited state calculations
journal, August 2009

  • Marini, Andrea; Hogan, Conor; Grüning, Myrta
  • Computer Physics Communications, Vol. 180, Issue 8
  • DOI: 10.1016/j.cpc.2009.02.003

Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene
journal, April 2004