Structures and spectroscopic properties of ruthenium phenanthroline solar-cell sensitizers: A computational study

被引：18

作者：

Gao, Xiao-Qin ^{[1
]}

Pan, Qing-Jiang ^{[1
]}

Li, Li ^{[1
]}

Guo, Yuan-Ru ^{[2
]}

Zhang, Hong-Xing ^{[3
]}

Fu, Hong-Gang ^{[1
]}

机构：

[1] Heilongjiang Univ, Sch Chem & Mat Sci, Educ Minist, Key Lab Funct Inorgan Mat Chem, Harbin 150080, Peoples R China

[2] NE Forestry Univ, Coll Mat Sci & Engn, Harbin 150040, Peoples R China

[3] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 506卷 / 4-6期

关键词：

NANOCRYSTALLINE TIO2 FILMS; EFFECTIVE CORE POTENTIALS; MOLECULAR CALCULATIONS; ELECTRONIC-STRUCTURES; EXCITATION-ENERGIES; GROUND-STATE; COMPLEXES; DYE; LIGANDS; TDDFT;

D O I：

10.1016/j.cplett.2011.03.016

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The density functional theory (DFT) was applied to fully optimize the ground-and excited-state structures of six ruthenium photosensitizers with 0-4 carboxyls coordinating phenanthroline ligands. The electronic spectra in solution were calculated by the time-dependent DFT (TD-DFT) method. The results showed that all the carboxylic sensitizers are good candidates for dye-sensitized solar cell because of their intense and wide absorption bands in the visible region. Varying carboxyl groups of the sensitizers slightly changes the absorption spectra, but the number and substituted position of these anchors strongly improve the electron-accepted ability of their situated phenanthrolines. (c) 2011 Elsevier B.V. All rights reserved.

引用

页码：146 / 151

页数：6

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