Quantum theory of atoms in molecules for photovoltaics

被引：14

作者：

Potemkin, Vladimir ^{[1
]}

Palko, Nadezhda ^{[1
]}

Grishina, Maria ^{[1
]}

机构：

[1] South Ural State Univ, 76 Pr Lenina, Chelyabinsk 454080, Russia

来源：

SOLAR ENERGY | 2019年 / 190卷

基金：

俄罗斯科学基金会;

关键词：

Benzothiadiazole unit; Dye-sensitized solar cells; Photovoltaic performances; Quantum theory of atoms in molecules; SENSITIZED SOLAR-CELLS; D-PI-A; BAND-GAP CHROMOPHORES; ORGANIC-DYES; CONVERSION-EFFICIENCY; BENZOTHIADIAZOLE; DONOR; PERFORMANCE; ABSORPTION; ACCEPTOR;

D O I：

10.1016/j.solener.2019.08.048

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

Electronic properties of benzothiadiazole (BTD) unit containing dyes adsorbed on TiO2 nano-particles have been estimated using Quantum Theory of Atoms in Molecules (QTAIM). We found that short circuit photocurrent density J(sc) and open circuit photovoltage V-oc of the studied DSSCs are well related to the electronic properties of dyes, namely charges of BTD atomic basins of nitrogens, summary isodensity surface area and summary volume of hydrogen basins. Analysis of deviations of predicted and observed photovoltaic properties allowed to reveal device fabrication details influencing positively and negatively on device efficiency. Found relationships have been used for design of new promising dyes and recommendation of the better fabrication details of DSSCs with significantly higher photovoltaic properties as compared to the studied and published. For newly designed metal-free BTD-unit containing dyes, J(sc) is expected to reach 20.7-25.8 mA/cm(2), V-oc - 0.858-1.029 V and power conversion efficiency eta - 10.6-16.3%.

引用

页码：475 / 487

页数：13

共 59 条

[1] Effects of triphenyl phosphate as an inexpensive additive on the photovoltaic performance of dye-sensitized nanocrystalline TiO2 solar cells [J].