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Molding photovoltaic performances of BTBPD-PC61BM system via density functional theory calculations
Zhao Cai-Bin
Author NameAffiliationE-mail
Zhao Cai-Bin Shaanxi university of technology zhaocb@snut.edu.cn 
Abstract:
Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell (OSC) technologies. In this paper, the photovoltaic performances of BTBPD-PC61BM system were theoretically investigated by means of density functional theory (DFT) 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 PC61BM-BTBPD system possesses a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 16.874 mA?cm-2, large fill factor of 0.846, and high power conversion efficiency of 10%. With the Marcus model, the charge-dissociation rate constant, kdis, was predicted to be as fast as 3.079×1013 s-1 in the BTBPD- PC61BM interface, which is 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 cm2?V-1?s-1, which can be attributed its tight packing in solid state.
Key words:  BTBPD, PC61BM, Photovoltaic performances, Density functional theory
FundProject:
Molding photovoltaic performances of BTBPD-PC61BM system via density functional theory calculations
赵蔡斌
摘要:
Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell (OSC) technologies. In this paper, the photovoltaic performances of BTBPD-PC61BM system were theoretically investigated by means of density functional theory (DFT) 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 PC61BM-BTBPD system possesses a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 16.874 mA?cm-2, large fill factor of 0.846, and high power conversion efficiency of 10%. With the Marcus model, the charge-dissociation rate constant, kdis, was predicted to be as fast as 3.079×1013 s-1 in the BTBPD- PC61BM interface, which is 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 cm2?V-1?s-1, which can be attributed its tight packing in solid state.
关键词:  BTBPD, PC61BM, Photovoltaic performances, Density functional theory
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