Theoretical study of carbazole-triphenylamine-based dyes for dye-sensitized solar cells

被引：40

作者：

Jia, Chunyang ^{[1
]}

Wan, Zhongquan ^{[1
]}

Zhang, Jiaqiang ^{[1
,3
]}

Li, Zi ^{[1
]}

Yao, Xiaojun ^{[2
]}

Shi, Yu ^{[1
]}

机构：

[1] Univ Elect Sci & Technol China, State Key Lab Elect Thin Films & Integrated Devic, Sch Microelect & Solid State Elect, Chengdu 610054, Peoples R China

[2] Lanzhou Univ, State Key Lab Appl Organ Chem, Sch Chem & Chem Engn, Lanzhou 730000, Peoples R China

[3] Beijing Spacecrafts, Beijing 100190, Peoples R China

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2012年 / 86卷

基金：

中国国家自然科学基金;

关键词：

Carbazole; Triphenylamine; Density functional theory (DFT); Time-dependent density functional theory (TD-DFT); Dye-sensitized solar cells (DSSCs); Potential sensitizer; ORGANIC-DYES; ABSORPTION-SPECTRA; INDOLINE DYES; DESIGN; MOLECULES; ELECTRON;

D O I：

10.1016/j.saa.2011.10.053

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

Three carbazole-triphenylamine-based dyes (D1, D2, D3) are designed. The geometries, electronic structures, and electronic absorption spectra of these dyes are studied by DFT and TD-DFT. The calculated geometries indicate that these dyes are all noncoplanar, which can help to inhibit the close intermolecular pi-pi aggregation effectively. The LUMO and HOMO energy levels of these dyes can be ensuring positive effect on the process of electron injection and dye regeneration. The trend of the calculated HOMO-LUMO gaps nicely compares with the spectral data. The calculated results of these dyes demonstrate that these dyes can be used as potential sensitizers for TiO2 nanocrystalline solar cells. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：387 / 391

页数：5

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