Substituent effects on furan-phenylene copolymer for photovoltaic improvement: A density functional study
作者： Nuttaporn Janprapa , Viwat Vchirawongkwin , Chinapong Kritayakornupong
DOI: 10.1016/J.CHEMPHYS.2018.05.009
关键词:
摘要: Abstract The structural, electronic and photovoltaic properties of furan-phenylene copolymer ((Fu- co -Ph) 4 ) its derivatives were evaluated using density functional theory (DFT) time-dependent (TD-DFT). calculated band gaps pristine furan phenylene are in good agreement with the available experimental data. lower gap value 2.72 eV was obtained from –NO 2 –NHCH 3 substituents, leading to broader solar absorption range. With respected reorganization energy, –OCH , –OH, -SCH –CH –CF -F substituted (Fu- structures classified as better electron donor materials. For combination PC 61 BM, –CN, –F functionalized copolymers demonstrated significantly higher open circuit voltage ( V oc values ranging 1.07 2.10 eV. Our results revealed that withdrawing group substitution on an effective way for improving optical materials used applications.
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