Computational study of porphyrin-based dyes with better performance

被引：14

作者：

Gu, Xiong ^{[1
]}

Sun, Qiang ^{[1
,2
]}

机构：

[1] Peking Univ, Dept Mat Sci & Engn, Coll Engn, Beijing 100871, Peoples R China

[2] Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 37期

基金：

中国国家自然科学基金;

关键词：

SENSITIZED SOLAR-CELLS; EFFICIENCY; DESIGN; METALLOPORPHYRINS; RECOMBINATION; CHROMOPHORES; ELECTROLYTE; CONVERSION;

D O I：

10.1039/c3cp51200b

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：

Using density functional theory (DFT) and time-dependent DFT in different levels, we have systematically studied new porphyrin-based dyes with A-pi-D structures focusing on optical absorption, light harvest efficiency, ground state oxidation potential, excited state oxidation potential, and natural transition orbitals. Compared with existing dyes, we find that these new dyes have wide absorption regions (400-1000 nm) with high molar extinction coefficients, and display good energy level alignment for efficient injection of electrons and fast regeneration of the oxidized dyes.

引用

页码：15434 / 15440

页数：7

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