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

doi:10.1088/1674-1056/ad2a6a

中国物理B ›› 2024, Vol. 33 ›› Issue (6): 68402-068402.doi: 10.1088/1674-1056/ad2a6a

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

Kaiyan Zhang(张凯彦)^1,2, Peng Song(宋朋)^3,†, Fengcai Ma(马凤才)³, and Yuanzuo Li(李源作)^1,2,‡

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

收稿日期:2023-10-30 修回日期:2024-02-04 接受日期:2024-02-19 出版日期:2024-06-18 发布日期:2024-06-18
通讯作者: Peng Song, Yuanzuo Li E-mail:songpeng@lnu.edu.cn;yzli@nefu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12074059, 11974152, and 11404055) and Heilongjiang Postdoctoral Fund (Grant No. LBH-Q21061).

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

Kaiyan Zhang(张凯彦)^1,2, Peng Song(宋朋)^3,†, Fengcai Ma(马凤才)³, and Yuanzuo Li(李源作)^1,2,‡

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

Received:2023-10-30 Revised:2024-02-04 Accepted:2024-02-19 Online:2024-06-18 Published:2024-06-18
Contact: Peng Song, Yuanzuo Li E-mail:songpeng@lnu.edu.cn;yzli@nefu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 12074059, 11974152, and 11404055) and Heilongjiang Postdoctoral Fund (Grant No. LBH-Q21061).

1. 2024-068402-SI.pdf(1866KB)

摘要/Abstract

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, including the fullerene derivative PC$_{71}$BM and the terminal halogenated non-fullerene DTBCIC series, are compared in detail. It is found that DTBCIC-Cl 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 ($K_{\rm CS}/K_{\rm CR}$) 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

Abstract: 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, including the fullerene derivative PC$_{71}$BM and the terminal halogenated non-fullerene DTBCIC series, are compared in detail. It is found that DTBCIC-Cl 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 ($K_{\rm CS}/K_{\rm CR}$) 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.

Key words: organic solar cells, density functional theory, chlorophyll derivative, non-fullerene acceptors

中图分类号: (Photoelectric conversion)

84.60.Jt

88.40.jr (Organic photovoltaics) 88.40.hj (Efficiency and performance of solar cells)

Kaiyan Zhang(张凯彦), Peng Song(宋朋), Fengcai Ma(马凤才), and Yuanzuo Li(李源作). Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors[J]. 中国物理B, 2024, 33(6): 68402-068402.

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

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