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Molding photovoltaic performances of BTBPDPC61BM system via density functional theory calculations 
Zhao CaiBin



Abstract: 
Designing and fabricating highperformance photovoltaic devices have remained a major challenge in organic solar cell (OSC) technologies. In this paper, the photovoltaic performances of BTBPDPC61BM 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 holetransfer properties of BTBPD thinfilm were also studied by an amorphous cell with 100 BTBPD molecules. Results revealed that the PC61BMBTBPD system possesses a middlesized opencircuit voltage of 0.70 V, large shortcircuit 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 chargedissociation rate constant, kdis, was predicted to be as fast as 3.079×1013 s1 in the BTBPD PC61BM interface, which is as 35 orders of magnitude large as the decay (radiative and nonradiative) rate constant (1081010 s1), indicating very high chargedissociation efficiency(~100%) in the BTBPDPC61BM system. Furthermore, by the molecular dynamics simulation, the hole mobility for BTBPD thinfilm was predicted to be as high as 3.970×103 cm2?V1?s1, which can be attributed its tight packing in solid state. 
Key words: BTBPD, PC61BM, Photovoltaic performances, Density functional theory 
FundProject: 

Molding photovoltaic performances of BTBPDPC61BM system via density functional theory calculations 
赵蔡斌

摘要: 
Designing and fabricating highperformance photovoltaic devices have remained a major challenge in organic solar cell (OSC) technologies. In this paper, the photovoltaic performances of BTBPDPC61BM 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 holetransfer properties of BTBPD thinfilm were also studied by an amorphous cell with 100 BTBPD molecules. Results revealed that the PC61BMBTBPD system possesses a middlesized opencircuit voltage of 0.70 V, large shortcircuit 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 chargedissociation rate constant, kdis, was predicted to be as fast as 3.079×1013 s1 in the BTBPD PC61BM interface, which is as 35 orders of magnitude large as the decay (radiative and nonradiative) rate constant (1081010 s1), indicating very high chargedissociation efficiency(~100%) in the BTBPDPC61BM system. Furthermore, by the molecular dynamics simulation, the hole mobility for BTBPD thinfilm was predicted to be as high as 3.970×103 cm2?V1?s1, which can be attributed its tight packing in solid state. 
关键词: BTBPD, PC61BM, Photovoltaic performances, Density functional theory 
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