The Electronic Structures and Charge Transfer Properties of Tetra(naphthalene-dione)porphyrins and Tetra(naphthalene-dithione)porphyrins as Dye-Sensitized Solar Cell Skeleton

被引：9
作者：
Qi, Dongdong [1 ]
Jiang, Jianzhuang [1 ]
机构：
[1] Univ Sci & Technol Beijing, Dept Chem, Beijing Key Lab Sci & Applicat Funct Mol & Crysta, Beijing 100083, Peoples R China
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2013年 / 113卷 / 24期
关键词：
density functional calculations; electron transfer; energy conversion; porphyrinoids; DSC dye; DENSITY-FUNCTIONAL THEORY; EXCITED-STATES; BASIS-SET; SPECTROSCOPY; PORPHYRINS; STRATEGY; ELEMENTS;
D O I：
10.1002/qua.24517
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 p- conjugation of tetra(naphthalene-dione)porphyrins and tetra(naphthalene-dithione)porphyrins is clarified on the basis of density functional theory studies. When carbonyl/thionyl is introduced, bonds on the molecular skeleton become strong-weak alternated, and the conjugation transforms from benzene-type to butadiene-type. The unidirectional photon-induced current associated with the p- conjugation enables the light-harvesting efficiency of this kind of molecular skeleton reaches 90% in the range of 300-800 nm. Therefore, these compounds are ideal alternative for panchromatic dye-sensitized solar cells. (c) 2013 Wiley Periodicals, Inc.
引用
收藏
页码：2605 / 2610
页数：6
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