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

Li, Long-Hua; Kontsevoi, Oleg Y.; Freeman, Arthur J.

doi:10.1103/PhysRevB.90.195203

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

Journal Article · Sat Nov 01 04:00:00 EDT 2014 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.90.195203· OSTI ID:1386538

Li, Long-Hua; Kontsevoi, Oleg Y.; Freeman, Arthur J.

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Argonne-Northwestern Solar Energy Research Center (ANSER)

Sponsoring Organization:: USDOE SC Office of Basic Energy Sciences (SC-22)

DOE Contract Number:: SC0001059

OSTI ID:: 1386538

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 19 Vol. 90; ISSN 1098-0121; ISSN PRBMDO

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

References (53)

Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach Bussi, Giovanni; Ruini, Alice; Molinari, Elisa Applied Physics Letters, Vol. 80, Issue 22 https://doi.org/10.1063/1.1483905	journal	June 2002
Oligoacene exciton binding energies: Their dependence on molecular size Hummer, Kerstin; Ambrosch-Draxl, Claudia Physical Review B, Vol. 71, Issue 8 https://doi.org/10.1103/PhysRevB.71.081202	journal	February 2005
Efficient pseudopotentials for plane-wave calculations Troullier, N.; Martins, José Luriaas Physical Review B, Vol. 43, Issue 3 https://doi.org/10.1103/PhysRevB.43.1993	journal	January 1991
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles Sharifzadeh, Sahar; Biller, Ariel; Kronik, Leeor Physical Review B, Vol. 85, Issue 12 https://doi.org/10.1103/PhysRevB.85.125307	journal	March 2012
yambo: An ab initio tool for excited state calculations Marini, Andrea; Hogan, Conor; Grüning, Myrta Computer Physics Communications, Vol. 180, Issue 8 https://doi.org/10.1016/j.cpc.2009.02.003	journal	August 2009
Structures and properties of conjugated Donor–Acceptor copolymers for solar cell applications Zhang, Zhi–Guo; Wang, Jizheng Journal of Materials Chemistry, Vol. 22, Issue 10 https://doi.org/10.1039/c2jm14951f	journal	January 2012
Current trends in the optimization of low band gap polymers in bulk heterojunction photovoltaic devices Szarko, Jodi M.; Guo, Jianchang; Rolczynski, Brian S. Journal of Materials Chemistry, Vol. 21, Issue 22 https://doi.org/10.1039/c0jm04433d	journal	January 2011
Fine-Tuning of Fluorinated Thieno[3,4-b]thiophene Copolymer for Efficient Polymer Solar Cells Wang, Hangxing; Yu, Xinfei; Yi, Chao The Journal of Physical Chemistry C, Vol. 117, Issue 9 https://doi.org/10.1021/jp311031s	journal	February 2013
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Thieno[3,4- c ]pyrrole-4,6-dione-Based Donor−Acceptor Conjugated Polymers for Solar Cells Guo, Xugang; Xin, Hao; Kim, Felix Sunjoo Macromolecules, Vol. 44, Issue 2 https://doi.org/10.1021/ma101878w	journal	January 2011
Theory of optical absorption in diamond, Si, Ge, and GaAs Benedict, Lorin X.; Shirley, Eric L.; Bohn, Robert B. Physical Review B, Vol. 57, Issue 16 https://doi.org/10.1103/PhysRevB.57.R9385	journal	April 1998
Ab initio electronic and optical spectra of free-base porphyrins: The role of electronic correlation Palummo, Maurizia; Hogan, Conor; Sottile, Francesco The Journal of Chemical Physics, Vol. 131, Issue 8 https://doi.org/10.1063/1.3204938	journal	August 2009
Ab initio calculation of the electronic and optical properties of solid pentacene Tiago, Murilo L.; Northrup, John E.; Louie, Steven G. Physical Review B, Vol. 67, Issue 11 https://doi.org/10.1103/PhysRevB.67.115212	journal	March 2003
Optical absorption spectra of semiconductors and insulators including electron-hole correlations: An ab initio study within the LAPW method Puschnig, Peter; Ambrosch-Draxl, Claudia Physical Review B, Vol. 66, Issue 16 https://doi.org/10.1103/PhysRevB.66.165105	journal	October 2002
Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene Cudazzo, Pierluigi; Gatti, Matteo; Rubio, Angel Physical Review B, Vol. 86, Issue 19 https://doi.org/10.1103/PhysRevB.86.195307	journal	November 2012
Conjugated Polymer Photovoltaic Cells Coakley, Kevin M.; McGehee, Michael D. Chemistry of Materials, Vol. 16, Issue 23, p. 4533-4542 https://doi.org/10.1021/cm049654n	journal	November 2004
Benzobisthiazole−Thiophene Copolymer Semiconductors: Synthesis, Enhanced Stability, Field-Effect Transistors, and Efficient Solar Cells Ahmed, Eilaf; Kim, Felix S.; Xin, Hao Macromolecules, Vol. 42, Issue 22 https://doi.org/10.1021/ma9015278	journal	November 2009
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
The role of polymorphism in organic thin films: oligoacenes investigated from first principles Ambrosch-Draxl, Claudia; Nabok, Dmitrii; Puschnig, Peter New Journal of Physics, Vol. 11, Issue 12 https://doi.org/10.1088/1367-2630/11/12/125010	journal	December 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles Tsumuraya, Takao; Song, Jung-Hwan; Freeman, Arthur J. Physical Review B, Vol. 86, Issue 7 https://doi.org/10.1103/PhysRevB.86.075114	journal	August 2012
Suppression of Electron-Hole Correlations in 3D Polymer Materials Puschnig, Peter; Ambrosch-Draxl, Claudia Physical Review Letters, Vol. 89, Issue 5 https://doi.org/10.1103/PhysRevLett.89.056405	journal	July 2002
Excitations in Organic Solids Agranovich, Vladimir Oxford University Press https://doi.org/10.1093/acprof:oso/9780199234417.001.0001	book	January 2008
Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene Hummer, Kerstin; Puschnig, Peter; Ambrosch-Draxl, Claudia Physical Review Letters, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevLett.92.147402	journal	April 2004
For the Bright Future-Bulk Heterojunction Polymer Solar Cells with Power Conversion Efficiency of 7.4% Liang, Yongye; Xu, Zheng; Xia, Jiangbin Advanced Materials, Vol. 22, Issue 20, p. E135-E138 https://doi.org/10.1002/adma.200903528	journal	May 2010
A Relativistic Equation for Bound-State Problems Salpeter, E. E.; Bethe, H. A. Physical Review, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRev.84.1232	journal	December 1951
Electron-Hole Excitations in Semiconductors and Insulators Rohlfing, Michael; Louie, Steven G. Physical Review Letters, Vol. 81, Issue 11 https://doi.org/10.1103/PhysRevLett.81.2312	journal	September 1998
Frenkel versus charge-transfer exciton dispersion in molecular crystals Cudazzo, Pierluigi; Gatti, Matteo; Rubio, Angel Physical Review B, Vol. 88, Issue 19 https://doi.org/10.1103/PhysRevB.88.195152	journal	November 2013
Electronic and optical excitations in crystalline conjugated polymers van der Horst, J. -W.; Bobbert, P. A.; Michels, M. A. J. Physical Review B, Vol. 66, Issue 3 https://doi.org/10.1103/PhysRevB.66.035206	journal	July 2002
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Optical spectra and exchange-correlation effects in molecular crystals Sai, Na; Tiago, Murilo L.; Chelikowsky, James R. Physical Review B, Vol. 77, Issue 16 https://doi.org/10.1103/PhysRevB.77.161306	journal	April 2008
When Function Follows Form: Effects of Donor Copolymer Side Chains on Film Morphology and BHJ Solar Cell Performance Szarko, Jodi M.; Guo, Jianchang; Liang, Yongye Advanced Materials, Vol. 22, Issue 48, p. 5468-5472 https://doi.org/10.1002/adma.201002687	journal	November 2010
2-Aminopyrimidine-silver(I) based organic semiconductors: Electronic structure and optical response Riefer, A.; Rauls, E.; Schmidt, W. G. Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.165202	journal	April 2012
Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors Albrecht, Stefan; Reining, Lucia; Del Sole, Rodolfo Physical Review Letters, Vol. 80, Issue 20 https://doi.org/10.1103/PhysRevLett.80.4510	journal	May 1998
AB-INITIO STUDY ON THE EXCITON BINDING ENERGIES IN ORGANIC SEMICONDUCTORS Hummer, Kerstin; Puschnig, Peter; Sagmeister, Stephan Modern Physics Letters B, Vol. 20, Issue 06 https://doi.org/10.1142/S0217984906010603	journal	March 2006
Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening van der Horst, J. -W.; Bobbert, P. A.; Michels, M. A. J. Physical Review Letters, Vol. 83, Issue 21 https://doi.org/10.1103/PhysRevLett.83.4413	journal	November 1999
The lowest energy Frenkel and charge-transfer excitons in quasi-one-dimensional structures: application to MePTCDI and PTCDA crystals Hoffmann, M.; Schmidt, K.; Fritz, T. Chemical Physics, Vol. 258, Issue 1 https://doi.org/10.1016/S0301-0104(00)00157-9	journal	August 2000
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem Hedin, Lars Physical Review, Vol. 139, Issue 3A https://doi.org/10.1103/PhysRev.139.A796	journal	August 1965
Structural, electronic, and linear optical properties of organic photovoltaic PBTTT-C14 crystal Li, Long-Hua; Kontsevoi, Oleg Y.; Rhim, S. H. The Journal of Chemical Physics, Vol. 138, Issue 16 https://doi.org/10.1063/1.4802033	journal	April 2013
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Synthetic Control of Structural Order in N-Alkylthieno[3,4-c]pyrrole-4,6-dione-Based Polymers for Efficient Solar Cells Piliego, Claudia; Holcombe, Thomas W.; Douglas, Jessica D. Journal of the American Chemical Society, Vol. 132, Issue 22, p. 7595-7597 https://doi.org/10.1021/ja103275u	journal	June 2010
Crystal Optics with Spatial Dispersion, and Excitons Agranovich, Vladimir M.; Ginzburg, Vitaly Springer Series in Solid-State Sciences https://doi.org/10.1007/978-3-662-02406-5	book	January 1984
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies Hybertsen, Mark S.; Louie, Steven G. Physical Review B, Vol. 34, Issue 8, p. 5390-5413 https://doi.org/10.1103/PhysRevB.34.5390	journal	October 1986
Highly Efficient Solar Cell Polymers Developed via Fine-Tuning of Structural and Electronic Properties Liang, Yongye; Feng, Danqin; Wu, Yue Journal of the American Chemical Society, Vol. 131, Issue 22, p. 7792-7799 https://doi.org/10.1021/ja901545q	journal	June 2009
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
A New Class of Semiconducting Polymers for Bulk Heterojunction Solar Cells with Exceptionally High Performance Liang, Yongye; Yu, Luping Accounts of Chemical Research, Vol. 43, Issue 9, p. 1227-1236 https://doi.org/10.1021/ar1000296	journal	September 2010
Molecular Design of Photovoltaic Materials for Polymer Solar Cells: Toward Suitable Electronic Energy Levels and Broad Absorption Li, Yongfang Accounts of Chemical Research, Vol. 45, Issue 5 https://doi.org/10.1021/ar2002446	journal	January 2012
Solid State Effects on Exciton States and Optical Properties of PPV Ruini, Alice; Caldas, Marilia J.; Bussi, Giovanni Physical Review Letters, Vol. 88, Issue 20 https://doi.org/10.1103/PhysRevLett.88.206403	journal	May 2002
Plastic Solar Cells Brabec, C. J.; Sariciftci, N. S.; Hummelen, J. C. Advanced Functional Materials, Vol. 11, Issue 1 https://doi.org/10.1002/1616-3028(200102)11:1<15::AID-ADFM15>3.0.CO;2-A	journal	February 2001
Bound excitons and optical properties of bulk trans -polyacetylene Tiago, Murilo L.; Rohlfing, Michael; Louie, Steven G. Physical Review B, Vol. 70, Issue 19 https://doi.org/10.1103/PhysRevB.70.193204	journal	November 2004
Exciton properties of selected aromatic hydrocarbon systems Roth, Friedrich; Mahns, Benjamin; Hampel, Silke The European Physical Journal B, Vol. 86, Issue 2 https://doi.org/10.1140/epjb/e2012-30592-1	journal	February 2013
Ab-initio study of excitonic effects in conventional and organic semiconductors Hummer, K.; Ambrosch-Draxl, C.; Bussi, G. physica status solidi (b), Vol. 242, Issue 9 https://doi.org/10.1002/pssb.200461785	journal	July 2005

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