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Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations
Cai-bin Zhao*,Zhi-hua Tang,Xiao-hua Guo,Hong-guang Ge*,Jian-qi Ma,Wen-liang Wang
Author NameAffiliationE-mail
Cai-bin Zhao* Shaanxi Key Laboratory of Catalysis, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong 723001, China zhaocb@snut.edu.cn 
Zhi-hua Tang Shaanxi Key Laboratory of Catalysis, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong 723001, China  
Xiao-hua Guo Shaanxi Key Laboratory of Catalysis, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong 723001, China  
Hong-guang Ge* Shaanxi Key Laboratory of Catalysis, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong 723001, China gehg@snut.edu.cn 
Jian-qi Ma Shaanxi Key Laboratory of Catalysis, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong 723001, China  
Wen-liang Wang Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi'an 710062, China  
Abstract:
Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies.In this work,the photovoltaic performances of BTBPD-PC61BM system were theoretically investigated by means of density functional theory calculations coupled with the Marcus charge transfer model in order to seek novel photovoltaic systems.Moreover,the hole-transfer properties of BTBPD thin-film were also studied by an amorphous cell with 100 BTBPD molecules.Results revealed that the BTBPDPC61BM system possessed a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 16.874 mA/cm2,large fill factor of 0.846,and high power conversion efficiency of 10%.With the Marcus model,the charge-dissociation rate constant was predicted to be as fast as 3.079×1013 s-1 in the BTBPD-PC61BM interface,which was as 3-5 orders of magnitude large as the decay (radiative and non-radiative) rate constant (108-1010 s-1),indicating very high charge-dissociation efficiency (~100%) in the BTBPD-PC61BM system.Furthermore,by the molecular dynamics simulation,the hole mobility for BTBPD thin-film was predicted to be as high as 3.970×10-3 cm2V-1s-1,which can be attributed to its tight packing in solid state.
Key words:  BTBPD  PC61BM  Photovoltaic performances  Density functional theory
FundProject:This work was supported by the National Natural Science Foundation of China (No.21373132,No.21502109,No.21603133),the Education Department of Shaanxi Provincial Government Research Projects (No.16JK1142,No.16JK1134),and the Scientific Research Foundation of Shaanxi University of Technology for Recruited Talents (No.SLGKYQD2-13,No.SLGKYQD2-10,No.SLGQD14-10).
BTBPD-PC61BM体系光伏性质的密度泛函理论计算
赵蔡斌*,唐志华,郭小华,葛红光*,马剑琪,王文亮
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DOI:10.1063/1674-0068/30/cjcp1702016
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