Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1181103
- Grant/Contract Number:
- SC0001059; AC02–05CH11231
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Name: Physical Review B Journal Volume: 90 Journal Issue: 19; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
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. https://doi.org/10.1103/PhysRevB.90.195203
Li, Long-Hua, Kontsevoi, Oleg Y., and Freeman, Arthur J. Mon .
"Electronic and optical excitations of the PTB7 crystal: First-principles GW-BSE calculations". United States. https://doi.org/10.1103/PhysRevB.90.195203.
@article{osti_1181103,
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},
number = 19,
volume = 90,
place = {United States},
year = {Mon Nov 10 00:00:00 EST 2014},
month = {Mon Nov 10 00:00:00 EST 2014}
}
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https://doi.org/10.1103/PhysRevB.90.195203
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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
Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption
journal, January 2012
- Li, Yongfang
- Accounts of Chemical Research, Vol. 45, Issue 5
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Solid State Effects on Exciton States and Optical Properties of PPV
journal, May 2002
- Ruini, Alice; Caldas, Marilia J.; Bussi, Giovanni
- Physical Review Letters, Vol. 88, Issue 20
Conjugated Polymer Photovoltaic Cells
journal, November 2004
- Coakley, Kevin M.; McGehee, Michael D.
- Chemistry of Materials, Vol. 16, Issue 23, p. 4533-4542
Bound excitons and optical properties of bulk trans -polyacetylene
journal, November 2004
- Tiago, Murilo L.; Rohlfing, Michael; Louie, Steven G.
- Physical Review B, Vol. 70, Issue 19
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
journal, March 2012
- Sharifzadeh, Sahar; Biller, Ariel; Kronik, Leeor
- Physical Review B, Vol. 85, Issue 12
Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles
journal, August 2012
- Tsumuraya, Takao; Song, Jung-Hwan; Freeman, Arthur J.
- Physical Review B, Vol. 86, Issue 7
Plastic Solar Cells
journal, February 2001
- Brabec, C. J.; Sariciftci, N. S.; Hummelen, J. C.
- Advanced Functional Materials, Vol. 11, Issue 1
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
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors
journal, May 1998
- Albrecht, Stefan; Reining, Lucia; Del Sole, Rodolfo
- Physical Review Letters, Vol. 80, Issue 20
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
Suppression of Electron-Hole Correlations in 3D Polymer Materials
journal, July 2002
- Puschnig, Peter; Ambrosch-Draxl, Claudia
- Physical Review Letters, Vol. 89, Issue 5
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
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
The role of polymorphism in organic thin films: oligoacenes investigated from first principles
journal, December 2009
- Ambrosch-Draxl, Claudia; Nabok, Dmitrii; Puschnig, Peter
- New Journal of Physics, Vol. 11, Issue 12
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986
- Hybertsen, Mark S.; Louie, Steven G.
- Physical Review B, Vol. 34, Issue 8, p. 5390-5413
Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening
journal, November 1999
- van der Horst, J. -W.; Bobbert, P. A.; Michels, M. A. J.
- Physical Review Letters, Vol. 83, Issue 21
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
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
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Oligoacene exciton binding energies: Their dependence on molecular size
journal, February 2005
- Hummer, Kerstin; Ambrosch-Draxl, Claudia
- Physical Review B, Vol. 71, Issue 8
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
Optical absorption spectra of semiconductors and insulators including electron-hole correlations: An ab initio study within the LAPW method
journal, October 2002
- Puschnig, Peter; Ambrosch-Draxl, Claudia
- Physical Review B, Vol. 66, Issue 16
The lowest energy Frenkel and charge-transfer excitons in quasi-one-dimensional structures: application to MePTCDI and PTCDA crystals
journal, August 2000
- Hoffmann, M.; Schmidt, K.; Fritz, T.
- Chemical Physics, Vol. 258, Issue 1
Optical spectra and exchange-correlation effects in molecular crystals
journal, April 2008
- Sai, Na; Tiago, Murilo L.; Chelikowsky, James R.
- Physical Review B, Vol. 77, Issue 16
2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response
journal, April 2012
- Riefer, A.; Rauls, E.; Schmidt, W. G.
- Physical Review B, Vol. 85, Issue 16
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
A Relativistic Equation for Bound-State Problems
journal, December 1951
- Salpeter, E. E.; Bethe, H. A.
- Physical Review, Vol. 84, Issue 6
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
Efficient pseudopotentials for plane-wave calculations
journal, January 1991
- Troullier, N.; Martins, José Luriaas
- Physical Review B, Vol. 43, Issue 3
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
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
Frenkel versus charge-transfer exciton dispersion in molecular crystals
journal, November 2013
- Cudazzo, Pierluigi; Gatti, Matteo; Rubio, Angel
- Physical Review B, Vol. 88, Issue 19
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965
- Hedin, Lars
- Physical Review, Vol. 139, Issue 3A
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
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
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
Theory of optical absorption in diamond, Si, Ge, and GaAs
journal, April 1998
- Benedict, Lorin X.; Shirley, Eric L.; Bohn, Robert B.
- Physical Review B, Vol. 57, Issue 16
Electron-Hole Excitations in Semiconductors and Insulators
journal, September 1998
- Rohlfing, Michael; Louie, Steven G.
- Physical Review Letters, Vol. 81, Issue 11
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
Ab initio calculation of the electronic and optical properties of solid pentacene
journal, March 2003
- Tiago, Murilo L.; Northrup, John E.; Louie, Steven G.
- Physical Review B, Vol. 67, Issue 11
Electronic and optical excitations in crystalline conjugated polymers
journal, July 2002
- van der Horst, J. -W.; Bobbert, P. A.; Michels, M. A. J.
- Physical Review B, Vol. 66, Issue 3
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
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
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
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
Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene
journal, November 2012
- Cudazzo, Pierluigi; Gatti, Matteo; Rubio, Angel
- Physical Review B, Vol. 86, Issue 19
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
Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene
journal, April 2004
- Hummer, Kerstin; Puschnig, Peter; Ambrosch-Draxl, Claudia
- Physical Review Letters, Vol. 92, Issue 14