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P3HT-C-PCBM太阳能电池中载流子形成机制

Mechanism of Carrier Formation in P3HT-C-PCBM Solar Cells.

作者信息

Tachikawa Hiroto, Kawabata Hiroshi, Abe Shigeaki, Watanabe Ikuya

机构信息

Department of Applied Chemistry, Faculty of Engineering, Hokkaido University, Sapporo 060-8628, Japan.

Department of Dental and Biomedical Materials Science, Graduate School of Biomedical Sciences, Nagasaki University, Nagasaki 852-8102, Japan.

出版信息

Nanomaterials (Basel). 2024 Aug 28;14(17):1400. doi: 10.3390/nano14171400.

DOI:10.3390/nano14171400
PMID:39269062
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11396977/
Abstract

Solar cells convert light energy directly into electricity using semiconductor materials. The ternary system, composed of poly(3-hexylthiophene) (P3HT), fullerene (C), and phenyl-C-butyric-acid-methyl-ester (PCBM), expressed as P3HT-C-PCBM, is one of the most efficient organic solar cells. In the present study, the structures and electronic states of P3HT-C-PCBM have been investigated by means of the density functional theory (DFT) method to shed light on the mechanism of charge separation in semiconductor materials. The thiophene hexamer was used as a model of P3HT. Five geometrical conformers were obtained as the C-PCBM binary complexes. In the ternary system, P3HT wrapped around C in the stable structure of P3HT-C-PCBM. The intermolecular distances for P3HT-(C-PCBM) and (P3HT-C)-PCBM were 3.255 and 2.885 Å, respectively. The binding energies of P3HT + (C-PCBM) and (P3HT-C) + PCBM were 27.2 and 19.1 kcal/mol, respectively. The charge transfer bands were found at the low-lying excited states of P3HT-C-PCBM. These bands strongly correlated with the carrier separation and electron transfer in solar cells. The electronic states at the ground and excited states of P3HT-C-PCBM were discussed on the basis of the calculated results.

摘要

太阳能电池利用半导体材料将光能直接转化为电能。由聚（3-己基噻吩）（P3HT）、富勒烯（C）和苯基-C-丁酸甲酯（PCBM）组成的三元体系，表示为P3HT-C-PCBM，是最有效的有机太阳能电池之一。在本研究中，通过密度泛函理论（DFT）方法研究了P3HT-C-PCBM的结构和电子态，以阐明半导体材料中的电荷分离机制。噻吩六聚体用作P3HT的模型。获得了五个几何构象异构体作为C-PCBM二元复合物。在三元体系中，P3HT在P3HT-C-PCBM的稳定结构中围绕C包裹。P3HT-(C-PCBM)和(P3HT-C)-PCBM的分子间距离分别为3.255和2.885 Å。P3HT + (C-PCBM)和(P3HT-C) + PCBM的结合能分别为27.2和19.1 kcal/mol。在P3HT-C-PCBM的低激发态发现了电荷转移带。这些带与太阳能电池中的载流子分离和电子转移密切相关。基于计算结果讨论了P3HT-C-PCBM基态和激发态的电子态。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1986/11396977/da06ceafd4c9/nanomaterials-14-01400-g008.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1986/11396977/da06ceafd4c9/nanomaterials-14-01400-g008.jpg

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