摘要
采用密度泛函理论研究了4种二噻吩噻咯的衍生物:二噻吩噻咯并-2,5-二氢吡咯-1,4-二酮(PDTSDPP)、二噻吩噻咯并邻苯二甲酰亚胺(PDTSPh)、2-噻唑-5-噻吩噻咯并-2,5-二氢吡咯-1,4-二酮(PDTSFDPP)、2-噻唑-5-噻吩噻咯并邻苯二甲酰亚胺(PDTSFPh)的电子结构性质和光伏性质,并通过Marcus理论研究了化合物的空穴传输速率.计算结果表明:PDTSDPP,PDTSPh具有较低的HOMO能量水平和较窄的带隙,并具有较好的捕获光量子的能力、较小的空穴重组能和较好的光伏性质,这与其实验结果一致.此外,与PDTSDPP,PDTSPh相比,PDTSFDPP,PDTSFPh拥有更低的HOMO能级及更窄的帯隙,是潜在的光伏材料.
In this research, the density＇ functional theory was used to study the electronic structure proper- ties and photovoltaic performance of four polymer derivatives, i.e. dithienosilole-3,6-diaryl-2,5-dihydro- pyrrolo[3,4-c] pyrrole-1,4-dione （PDTSDPP）, dithienosilole-phthalimide （PDTSPh）, 2-thiazole-5-thio- phenosil01e-3,6-diaryl-2,5-dihydropyrrolo [3,4-c] pyrrole-1,4-dione （PDTSFDPP） and 2-thiazole-5-thio- phenosilole-phthalimide （PDTSFPh）, and Marcus theory was applied to study their hole-transport rate. The calculation results were consistent with the experimental results： namely, PDTSDPP and PDTSPh had relatively low HOMO energy lew^l and narrow band gap, and considerable ability to capture photons and comparatively small hole recombination and good photovoltaic properties. Additionally, compared with PDTSDPP and PDTSPh, both PDTSFDPP and PDTSFPh had lower HOMO energy levels and narrower band gap, which indicated that they are potential photovoltaic materials.
出处
《西南大学学报（自然科学版）》
CAS
CSCD
北大核心
2013年第11期106-111,共6页
Journal of Southwest University(Natural Science Edition)
基金
国家自然科学基金资助项目(21073144)
中央高校基本科研业务费(XDJK2010B009)
