原子与分子物理学报2012，Vol.29Issue(2)：223-228,6.DOI:103969/j.issn.1000-0364.2012.02.007
Ⅴ型噻吩-噁二唑有机共轭分子光电性质的理论研究
Theoretical study on photoelectric properties of Ⅴ-type thiophene-oxadiazole organic conjugate molecules
摘要
Abstract
The ionization potentials, electron affinities, reorganization energies and absorption spectra of seven V-type thiophene-oxadiazole derivative molecules were calculated using density functional theory (DFT) at B3LYP/6-31 + G" level. The results showed that the seven molecules had good conjugate plane structures and high electron affinities. The compounds can be used as a good electron transport materials in terms of reorganization energy.关键词
噻吩-噁二唑/共轭分子/半导体材料/光电性质/密度泛函理论Key words
thiophene-oxadiazole/conjugated molecule/semiconductor material/photoelectric properties/density functional theory分类
化学化工引用本文复制引用
谢炳云,李权,赵可清..Ⅴ型噻吩-噁二唑有机共轭分子光电性质的理论研究[J].原子与分子物理学报,2012,29(2):223-228,6.基金项目
国家自然科学基金(50973076) （50973076）
四川省科技计划项目(2010JY0041) （2010JY0041）
