期刊
JOURNAL OF SAUDI CHEMICAL SOCIETY
卷 18, 期 6, 页码 914-919出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jscs.2011.11.013
关键词
Dye-sensitized solar cells; HOMO; LUMO; Absorption
资金
- KKU
Geometries, electronic structure and electronic absorption spectra of thiophene based dye-sensitized solar cells were performed using Density Functional Theory (DFT) and time dependent density functional theory (TD-DFT). Different electron donating and electron withdrawing groups have been substituted. Geometries and electronic properties have been computed at B3LYP/6-31G** and absorption spectra at TD-B3LYP/6-31G** level of theory. Major change in bond lengths and bond angles occurs in the system where there is electron withdrawing or electron donating groups have been substituted. In SYSTEM-2 and SYSTEM-3 intra charge transfer has been observed. HOMO of SYSTEM-2 and SYSTEM-3 is delocalized on left side while LUMO on right side of the molecule. In SYSTEM-1, HOMO is on left side while LUMO is in the center. The designed systems show two absorption peaks for each of the system. In short, choice of appropriate electron withdrawing and donating groups is very important for improving the performance of dye-sensitized solar cells. (C) 2011 Production and hosting by Elsevier B.V. on behalf of King Saud University.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据