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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 《化学物理学报(中文版)》2017,30(3):268-276
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. 相似文献
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(E)-5,5'-Bis(5-(benzo[b]thiophen-2-yl)thiophen-2-yl)-1,1'-bis(2-ethylhexyl)-[3,3'-bipyrrolylidene]-2,2'(1H,1'H)-dione (BTBPD) has been reported by Zhang and co-workers. To further understand the charge-transporting nature of BTBPD, the density-functional theory (DFT) and the Marcus charge transfer theory were performed. The character of the frontiermolecular orbitals, reorganization energies and transfer integrals in different directions were considered in details. The results revealed that the BTBPD has high hole transport efficiency (μ = 0.29 cm2 V-1 s-1). The intermolecular π-π interaction and S…S interaction provide the holes transport channels. 相似文献
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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. 相似文献
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