密度泛函理论
有机太阳能电池
带隙
单位(环理论)
分子
分子物理学
光电子学
能量转换效率
光伏系统
材料科学
电子
聚合物太阳能电池
化学
太阳能电池
物理
含时密度泛函理论
异质结
电荷(物理)
有机半导体
计算化学
量子力学
电气工程
工程类
数学
数学教育
标识
DOI:10.1080/00268976.2017.1322722
摘要
ABSTRACTSix new low-band-gap copolymers of donor–donor–acceptor (D-D-A) architecture have been designed using density functional theory and time-dependent density functional theory methods in order to use them in organic photovoltaic cell (OPVC). Phenanthro[3,4-d:9,10-d′]bis([1,2,3]thiadiazole)-10,12-dicarbonitrile moiety has been used as an acceptor for all compounds. We insert benzo[1,2-b:4,5-b′]dithiophene and N,N-diphenylbenzo[1,2-b:4,5-b′]dithiophen-2-amine units as donor to complete designing of copolymers. In order to tuning the optical and electronic properties, we have modified the donor unit by substituted with amine, methoxyamine, N-methylenethiophen-2-amine, methoxy, alkoxy moieties. The band gap (Eg), HOMO and LUMO values and plots, open circuit voltage (VOC) as well as optical properties have been analysed for designed copolymers. The optimised copolymers exhibit low-band-gap lying in the range of 1.03–2.24 eV. DPTD-6 copolymer presents the optimal properties to be used as an active layer du...
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