Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell

Zhao, Zhi-Wen, Troisi, Alessandro ORCID: 0000-0002-5447-5648, Geng, Yun, Wang, Xiao-Fei and Su, Zhong-Min (2020) Exploring Charge Dissociation in a Statistical Sample of Active-Layer Models of an Organic Solar Cell. The Journal of Physical Chemistry C: Energy Conversion and Storage, Optical and Electronic Devices, Interfaces, Nanomaterials, and Hard Matter, 124 (34). pp. 18840-18846.

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Official URL: https://pubs.acs.org/doi/10.1021/acs.jpcc.0c06623

Abstract

Charge dissociation in the active layer is one of the key factors for the power conversion efficiency of bulk heterojunction organic solar cells (OSCs). Numerous charge-transfer mechanisms have been proposed based on one of few microscopic models. Here, we would explore possible charge-transfer mechanisms for 155 models of donor/acceptor (D/A) interfaces, built via materials DCV-1 and C60 as the donor and acceptor, respectively. After the calculations of the key parameters related to the charge dissociation and a statistical analysis for the correlation between these parameters were carried out, we can obtain a more robust description of the charge dissociation in practical OSCs. The complicated relationship among the key parameters not only illustrates the important correlation between the D/A stacking pattern and charge-transfer mechanism but also suggests that different charge-transfer mechanisms take place more likely depending on the specific arrangements of the donor and acceptor.

Item Type:	Article
Uncontrolled Keywords:	Charge transfer, Interfaces, Dissociation, Oligomers, Molecules
Depositing User:	Symplectic Admin
Date Deposited:	30 Sep 2020 08:16
Last Modified:	18 Jan 2023 23:30
DOI:	10.1021/acs.jpcc.0c06623
Related URLs:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3103020