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Modeling Photovoltaic Performances of BTBPD-PC61BM System via Density Functional Theory Calculations
Cai-bin Zhao1, Zhi-hua Tang1, Xiao-hua Guo1, Hong-guang Ge1, Jian-qi Ma1, Wen-liang Wang2
1.Shaanxi Key Laboratory of Catalysis, School of Chemical and Environmental Science, Shaanxi University of Technology, Hanzhong 723001, China;2.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1, 唐志华1, 郭小华1, 葛红光1, 马剑琪1, 王文亮2
1.陕西理工大学化学与环境科学学院, 陕西省催化基础与应用重点实验室, 汉中 723001;2.陕西师范大学化学化工学院, 陕西省大分子科学重点实验室, 西安 710062
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DOI:10.1063/1674-0068/30/cjcp1702016
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