【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,
【机 构】
：
西南大学化学化工学院,长江师范学院化学化工学院,
论文部分内容阅读
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.
Four kinds of derivatives of dithiophene siloles were studied by density functional theory: dithiophene-1,2,5-dihydropyrrole-1,4-dione (PDTSDPP) Imide (PDTSPh), 2-thiazol-5-thiopheno-2,5-dihydropyrrole-1,4-dione (PDTSFDPP), 2-thiazole-5-thiophenoxole (PDTSFPh), and the hole transport rate of the compound was studied by Marcus theory.The calculated results show that PDTSDPP and PDTSPh have lower HOMO energy level and narrower band gap, Better ability to capture photons, smaller hole recombination energy and better photovoltaic properties, which is consistent with the experimental results.In addition, compared with PDTSDPP, PDTSPh, PDTSFDPP, PDTSFPh have lower HOMO level and narrower The gap, is a potential photovoltaic material.
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