高等学校化学学报2011，Vol.32Issue(4)：920-926,7.
不同桥联二噻吩低带隙给受体共聚物的电子结构和光物理性质的理论研究
Theoretical Study on Electronic Structure and Photophysical Properties of Low Band Gap Dithiophene Copolymer with Different Bridging Atoms
摘要
Abstract
The excited state characteristics of two low band gap donor-acceptor copolymers with different bridging atoms used in bulk heterojunction solar cells were analyzed through their absorption spectra. The charge transfer state features were investigated to distinguish their abilities of charge separations. The electronic structures and spectral properties of PSBTBT and PCPDTBT( n = 1-4) were investigated based on density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The results show that the absorption spectrum of PSBTBT is similar to that of PCPDTBT and they have similar abilities to match with the solar spectra. Meanwhile their capabilities of charge separations for the charge transfer state are simi lar to each other in terms of exciton binding energy. However when the carbon atom was replaced by the sili con atom in the main chain of the conjugated polymer the C-Si bond is significantly longer than the C—Cbond which reduces the steric hindrance between the alkyl groups and the thiophene ring. Thus this replace ment may be beneficial to the improvement of the crystallinity and increment of the carrier transport ability.These results indicate that PSBTBT may be a promising polymer material for application in polymer solar cells.关键词
二噻吩/低带隙/太阳能电池/光物理性质/密度泛函理论Key words
Dithiophene/ Low band gap/ Solar cell/ Photophysical property/ Density functional theory分类
化学化工引用本文复制引用
段雨爱,耿允,李海斌,杨国春,吴水星,郝立柱,廖奕,苏忠民..不同桥联二噻吩低带隙给受体共聚物的电子结构和光物理性质的理论研究[J].高等学校化学学报,2011,32(4):920-926,7.基金项目
国家自然科学基金(批准号:20903020,20703008)、 "长江学者和创新团队发展计划"项目(批准号:IRT0714)和国家"九七三"计划项目(批准号:2009CB623605)资助. （批准号:20903020,20703008）
