Structure and Spectral Properties of Truxene Dye S5

被引：18

作者：

Baryshnikov, G. V. ^{[1
]}

Minaev, B. F. ^{[1
,2
]}

Minaeva, V. A. ^{[1
]}

Ning, Z. ^{[2
]}

Zhang, Q. ^{[2
]}

机构：

[1] Khmelnitskii Cherkassy Natl Univ, UA-18031 Cherkassy, Ukraine

[2] Royal Inst Technol, S-10691 Stockholm, Sweden

来源：

OPTICS AND SPECTROSCOPY | 2012年 / 112卷 / 02期

关键词：

SENSITIZED SOLAR-CELLS; ELECTRON-DENSITY; ORGANIC-DYES; ENERGY; BOND;

D O I：

10.1134/S0030400X12020063

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

On the ground of functional theory with the B3LYP and BMK functionals, we have studied the structure and optical properties of a truxene dye sensitizer S5 for photoelectric transducers. Based on the calculations of the vertical excitations energy of the dye molecule and accounting the influence of the solvent, we have revealed a positive solvatochromic effect that is weak compared to results obtained in the vacuum approximation. We have studied new features describing stabilization of the planar structure of the cyanothiophene-acrylic fragment of the S5 dye. DOI: 10.1134/S0030400X12020063

引用

页码：168 / 174

页数：7

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