期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 122, 期 -, 页码 15-21出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2013.11.023
关键词
Dye sensitizer; Density functional theory; Electronic structure; NBO analysis; Absorption spectrum
类别
资金
- Department of Science and Technology, India
Stilbene based metal free organic dye sensitizer has been designed first time for dye sensitized solar cells applications. The geometries, electronic structures and dipole moment of the chosen 4-amino-4'-dodecyloxy-stilbene dye sensitizer has been analyzed by using Density Functional Theory (DFT) and Time Dependent DFT (TD-DFT) calculations (based on hybrid functional B3LYP). The HOMO and LUMO energies of the dye 4-amino-4'-dodecyloxy-stilbene are -4.95 and -0.87 eV respectively calculated by using TD-DFT. To understand the conversion efficiency of the chosen dye architecture unit we selected TiO2 as a model for semiconductor. The values of polarizability and hyperpolarizability are 165. 94 and 347.74 a.u respectively based on DFT calculations. Results reveal that the selected dye sensitizer exhibits large dipole moment difference between the ground and excited state which is comparable to that of metal based dye sensitizers. Further the large dipole moment would be expected to give high photo-current conversion efficiency in practical DSSCs and also it is a promising candidate as a sensitizer for DSSC applications. (C) 2013 Elsevier B.V. All rights reserved.
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