理论研究OPV中噻二唑修饰的PTB7lr对界面电荷转移机制的影响

Theoretical Studies on the Effect of PTB7Ir with Different Thiadiazole Groups to the Interfacial Charge Transfer Mechanism in OPVs

有机太阳能电池(organic photovoltaics,OPV)因界面发生的电荷重组与电荷转移相互竞争,导致其光电转换效率较低。部分研究表明在OPV材料中引入金属铱(III)配合物可以使其能量转换效率得到改善,但其界面电荷转移机制尚无法确定,且含金属铱(III)配合物的OPV材料仍十分稀少。本论文主要通过密度泛函理论,采用噻二唑类基团修饰PTB7Ir给体材料,探讨该类基团对于PTB7Ir的光电性能产生的影响,阐明界面电荷转移机制,筛选潜在给体材料,为设计新的高效OPV给体材料提供理论参考。

Organic photovoltaics(OPVs)have lower photoelectric conversion efficiency because of the interfacial charge recombination phenomenon,which competes with the charge transfer at the interface.Some studies have shown that the introduction of iridium(III)complexes in OPV materials can improve the energy conversion efficiency.However,their mechanism of charge transfer has not yet been determined.Herein,a series of thiadiazole-modified PTB7Ir donor materials were investigated by density functional theory,to elucidate the mechanism of charge transfer and screen promising donor materials.This project will provide theoretical guideline for high-efficiency OPV donor materials.