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se取代y6衍生物光伏特性的增强：理论研究
首发时间：2024-06-12
摘要：近年来，se取代y6衍生物引起了广泛的关注，然而se取代对y6系光伏性能的影响尚未得到很好的解释。为此，我们设计一系列se取代y6受体衍生物，通过赋予它们不同位置和数量的se原子来进行系统研究。计算结果表明，所有se取代y6衍生物都具有比y6更小的内重组能，因而更容易实现电子转移，同时所有不对称se取代y6衍生物的内重组能都小于对称se取代y6衍生物，具有最小内重组能的y6-asy3最容易进行电子转移。与y6单体相比，se取代y6衍生物单体的吸收光谱最大吸收峰红移，同时与pm6/y6原型相比，所有双分子体系的最大吸收峰也发生了红移。pm6/y6-asy1、pm6/y6-asy2和pm6/y6-sy1比pm6/y6原型具有更大的光吸收。此外，基于pm6/y6-asy1和pm6/y6-asy2的有机太阳能电池（oscs）的voc和ff与基于pm6/y6的osc几乎相同，基于pm6/y6-sy1、pm6/y6-sy2和pm6/y6-sy3的有机太阳能电池的voc和ff比基于pm6/y6的osc大。可以得到结论，除了y6-asy3，其他se取代y6衍生物均是良好的受体。不对称se取代可能不比对称se取代y6衍生物的光伏性能优异。
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enhanced photovoltaic properties of se substituted y6 derivatives: a theoretical insight
abstract：se substituted y6 derivatives have attracted considerable attention in recent years. however, the effects of the se modification on the photovoltaic performance of y6 derivatives are not well understood yet. therefore, we designed a series of se modified y6-based acceptors by endowing them with different positions and numbers of se to conduct systematic research. computed results show that all se substituted y6 derivatives own smaller inner reorganization energy than y6 to give easier electron transfer. inner reorganization energy of all the asymmetric se substituted y6 derivatives is smaller than that of all the symmetric se substituted y6 derivatives. y6-asy3 with the smallest inner reorganization energy exhibits the easiest electron transfer. compared to y6 monomer, the main peak of the absorption spectrum of the all se substituted y6 derivative monomer is red-shifted. compared to the pm6/y6 prototype, the main peak of all the bimolecular systems is also red-shifted. pm6/y6-asy1, pm6/y6-asy2, and pm6/y6-sy1 have greater light absorption than the pm6/y6 prototype. voc and ff of osc based on pm6/y6-asy1 and pm6/y6-asy2 are almost the same as pm6/y6. voc and ff of osc based on pm6/y6-sy1, pm6/y6-sy2, and pm6/y6-sy3 are bigger than those of pm6/y6. so except for y6-asy3, other se substituted y6 derivatives are good acceptors. asymmetric se substituted y6 derivatives may not have better performance than symmetric se substituted y6 derivatives.
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se取代y6衍生物光伏特性的增强：理论研究
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