Theoretical Prediction of the Photovoltaic Properties of BFBPD-PC61 BM System as a Promising Organic Solar Cell  

作　　者：赵蔡斌 马剑琪 葛红光 唐志华 靳玲侠 王文亮 

机构地区：[1]Shaanxi Key Laboratory of Catalysis,School of Chemical and Environmental Science,Shaanxi University of Technology [2]Key Laboratory for Macromolecular Science of Shaanxi Province,School of Chemistry and Chemical Engineering,Shaanxi Normal University

出　　处：《Chinese Journal of Structural Chemistry》2018年第1期15-26,共12页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(No.21373132,No.21603133);the Education Department of Shaanxi Provincial Government Research Projects(No.16JK1142,No.16JK1134);the Scientific Research Foundation of Shaanxi University of Technology for Recruited Talents(No.SLGKYQD2-13,No.SLGKYQD2-10,No.SLGQD14-10)

摘　　要：In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model.Moreover,the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules.Results revealed that the BFBPD-PC61 BM system possesses a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 17.26 mA ·cm^-2,high fill factor of 0.846,and power conversion efficiency of 10%.With the Marcus model,in the BFBPD-PC61 BM interface,the exciton-dissociation rate,kdis,was predicted to be 2.684×10^13 s^-1,which is as 3-5 orders of magnitude large as the decay（radiative and non-radiative） one（10-8-10^10s^-1）,indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61 BM interface.Furthermore,by the molecular dynamics simulation,the hole mobility of BFBPD thin-film was predicted to be as high as 1.265 × 10^-2 cm-2·V^-1·s^-1,which can be attributed to its dense packing in solid state.In this work,the photovoltaic properties of BFBPD-PC61 BM system as a promising high-performance organic solar cell（OSC） were theoretically investigated by means of quantum chemistry and molecular dynamics calculations coupled with the incoherent charge-hopping model.Moreover,the hole carrier mobility of BFBPD thin-film was also estimated with the aid of an amorphous cell including 100 BFBPD molecules.Results revealed that the BFBPD-PC61 BM system possesses a middle-sized open-circuit voltage of 0.70 V,large short-circuit current density of 17.26 mA ·cm^-2,high fill factor of 0.846,and power conversion efficiency of 10%.With the Marcus model,in the BFBPD-PC61 BM interface,the exciton-dissociation rate,kdis,was predicted to be 2.684×10^13 s^-1,which is as 3-5 orders of magnitude large as the decay（radiative and non-radiative） one（10-8-10^10s^-1）,indicating a high exciton-dissociation efficiency of 100% in the BFBPD-PC61 BM interface.Furthermore,by the molecular dynamics simulation,the hole mobility of BFBPD thin-film was predicted to be as high as 1.265 × 10^-2 cm-2·V^-1·s^-1,which can be attributed to its dense packing in solid state.

关 键 词：photovoltaic performances theoretical prediction carrier mobility hopping mechanism 

分 类 号：TM914.4[电气工程—电力电子与电力传动] N94[自然科学总论—系统科学]