分子
有机太阳能电池
紧身衣
光伏系统
材料科学
化学
纳米技术
工程物理
有机化学
物理
工程类
电气工程
光学
荧光
作者
Malik Muhammad Asif Iqbal,Riaz Hussain,Muzammil Hussain,Fakhar Hussain,Muhammad Waqar Ashraf
出处
期刊:Journal of computational biophysics and chemistry
[World Scientific]
日期:2024-12-11
卷期号:24 (07): 827-842
被引量:16
标识
DOI:10.1142/s2737416524500868
摘要
Organic solar cells (OSCs) have attracted significant interest from researchers due to their low cost, high-power conversion efficiency (PCE), and ability to compensate for light deficits. Four new acceptor molecules (CC1–CC4) have been designed. Several parameters have been studied including frontier molecular orbital (FMO), density of states (DOS), transition density matrix (TDM), reorganizational energies of electrons and holes, open circuit voltage (V oc ), and charge transfer analysis. The designed molecules (CC1–CC4) show promising optoelectronic features, with a narrower energy gap (0.320–1.922 eV) and absorption properties demonstrating that designed molecules exhibit λ max (560–698 nm). Excitation energy values range from 1.776 eV to 2.216 eV, which is lower for all of the developed compounds. This study will help researchers to design molecules for the development of efficient OSCs.
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