Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors  

作　　者：张凯彦 宋朋 马凤才 李源作 Kaiyan Zhang;Peng Song;Fengcai Ma;Yuanzuo Li(College of Materials Science and Engineering,Northeast Forestry University,Harbin 150040,China;College of Science,Northeast Forestry University,Harbin 150040,China;Department of Physics,Liaoning University,Shenyang 110036,China)

机构地区：[1]College of Materials Science and Engineering,Northeast Forestry University,Harbin 150040,China [2]College of Science,Northeast Forestry University,Harbin 150040,China [3]Department of Physics,Liaoning University,Shenyang 110036,China

出　　处：《Chinese Physics B》2024年第6期575-587,共13页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos. 12074059, 11974152, and 11404055);Heilongjiang Postdoctoral Fund (Grant No. LBH-Q21061)。

摘　　要：The selection of photoactive layer materials for organic solar cells(OSCs) is essential for the photoelectric conversion process.It is well known that chlorophyll is an abundant pigment in nature and is extremely valuable for photosynthesis.However,there is little research on how to improve the efficiency of chlorophyll-based OSCs by matching chlorophyll derivatives with excellent non-fullerene acceptors to form heterojunctions.Therefore in this study we utilize a chlorophyll derivative,Ce_(6)Me_(3),as a donor material and investigate the performance of its heterojunction with acceptor materials.Through density functional theory,the photoelectric performances of acceptors,i ncluding the fullerene derivative PC_(71)BM and the terminal halogenated non-fullerene DTBCIC series,are compared in detail.It is found that DTBCIC-C1 has better planarity,light absorption,electron affinity,charge reorganization energy and charge mobility than others.Ce_(6)Me_(3) has good energy level matching and absorption spectral complementarity with the investigated acceptor molecules and also shows good electron donor properties.Furthermore,the designed Ce_(6)Me_(3)/DTBCIC interfaces have improved charge separation and reorganization rates(K_(CS)/K_(CR)) compared with the Ce_(6)Me_(3)/PC_(71)BM interface.This research provides a theoretical basis for the design of photoactive layer materials for chlorophyll-based OSCs.

关 键 词：organic solar cells density functional theory chlorophyll derivative non-fullerene acceptors 

分 类 号：TM914.4[电气工程—电力电子与电力传动]