Theoretical study of optoelectronic properties of the molecule 2-cyano-3-[4-(diphenylamino)phenyl] acrylic acid

被引：18

作者：

Fonkem, C. ^{[1
]}

Ejuh, G. W. ^{[2
,3
]}

Nya, F. Tchangnwa ^{[4
]}

Kamsi, R. A. Yossa ^{[1
]}

Ndjaka, J. M. B. ^{[1
]}

机构：

[1] Univ Yaounde I, Fac Sci, Dept Phys, PMB 812, Yaounde, Cameroon

[2] Univ Bamenda, Natl Higher Polytech Inst, Dept Elect & Elect Engn, POB 39, Bambili, Cameroon

[3] Univ Dschang, IUT FV Bandjoun, Dept Gen & Sci Studies, PMB 134, Bandjoun, Cameroon

[4] Univ Maroua, Fac Sci, Dept Phys, PMB 814, Maroua, Cameroon

来源：

JOURNAL OF THE IRANIAN CHEMICAL SOCIETY | 2020年 / 17卷 / 03期

关键词：

Dye-sensitized solar cells; Electric susceptibility; Optoelectronic; Thermodynamic properties; NONLINEAR-OPTICAL SUSCEPTIBILITIES; TRIPHENYLAMINE-BASED DYES; SENSITIZED SOLAR-CELLS; ORGANIC-DYES; AB-INITIO; THERMOELECTRIC PROPERTIES; HYPERPOLARIZABILITY; SPECTROSCOPY; CHROMOPHORES; DERIVATIVES;

D O I：

10.1007/s13738-019-01790-4

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

2-Cyano-3-[4-(diphenylamino)phenyl]acrylic acid is one of the most important dyes used in DSSC. In this work, the RHF and DFT (B3LYP and WB97XD) methods along with the 6-31+G** have been used to study the structural, optoelectronic and thermodynamic properties of the 2-cyano-3-[4-(diphenylamino)phenyl]acrylic acid. The dipole moment (mu), polarizability (alpha(0)), anisotropy of polarizability (Delta alpha), hyperpolarizability (beta(0)), HOMO and LOMO energy, energy gap (E-gap), dielectric constant (epsilon), electric susceptibility (chi), refractive index (eta) and thermodynamic properties of this molecule have been calculated using the same levels of theory. The entropy and enthalpy have also been calculated. In order to understand the vibrational analysis of our system, the IR and RAMAN frequencies were calculated and described. The dipole moment average polarizability and first-order molecular hyperpolarizability of the studied molecule indicate that the compound is a good candidate as nonlinear optical materials.

引用

页码：533 / 543

页数：11

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