原子与分子物理学报2008，Vol.25Issue(5)：1241-1248,8.
染料敏化太阳能电池光敏剂卟啉儿茶酚的密度泛函和含时密度泛函研究
DFT and TD-DFT study on the sensitizer for dye sensitized solar cell:porphyrin catechol
摘要
Abstract
The geometry,electronic structure,IR and Raman frequencies of dye sensitizer 5,10,15-trisphenyl-20-(3,4-dihydroxybenzene)porphyrin(porphyrin catechol,TPP-cat)were studied by using density functional theory(DFT)with hybrid functional B3LYP.The charge populations and bonds properties were analyzed via natural bond orbital(NBO)method.The strongest IR absorption and Raman activity located at 1175.81 cm-1and 1587.18 cm-1respectively.The electronic absorption spectra of TPP-cat in water were investigated by using TD-DFT calculations.The Soret band and Q-bands are all assigned to π→π* transition.and the transition at 354 cm-1 is related to photoinduced intramolecular change transfer process.关键词
染料光敏剂卟啉儿茶酚/结构与性质/密度泛函理论/吸收谱Key words
dye sensitizer porphyrin catechol/structure and properties/density functional theory/absorption spectra分类
数理科学引用本文复制引用
张材荣,陈玉红,蒲忠胜,魏智强,王道斌,吴有智,陈宏善..染料敏化太阳能电池光敏剂卟啉儿茶酚的密度泛函和含时密度泛函研究[J].原子与分子物理学报,2008,25(5):1241-1248,8.基金项目
国家自然科学基金(10647006) （10647006）
甘肃省自然科学基金(3ZS042-B25-023) （3ZS042-B25-023）
兰州理工大学硕士基金(SB10200415) （SB10200415）
