Investigation of structural stability, electronic properties of S-doped CdSe using ab initio calculations

被引：5

作者：

Farsinia, Faezeh ^{[1
]}

Dehestani, Maryam ^{[1
]}

Molaei, Mehdi ^{[2
]}

机构：

[1] Shahid Bahonar Univ Kerman, Dept Chem, Kerman, Iran

[2] Vali E Asr Univ Rafsanjan, Dept Phys, Rafsanjan, Iran

来源：

STRUCTURAL CHEMISTRY | 2020年 / 31卷 / 02期

关键词：

Natural bond orbital analysis; Chemical reactivity; HOMO-LUMO; Quantum theory of atoms in molecules; CdSe; S doping; DENSITY-FUNCTIONAL THEORY; BAND-GAP; SEMICONDUCTOR; COMPLEXES; DFT;

D O I：

10.1007/s11224-019-01449-z

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In current theoretical study, our main focus is to determine which electronic properties of the CdSe may change by S doping using electronic structure calculations. Our results show that the chemical reactivity of CdxSex-nSn (n = 1-11) is lower than that of CdSe. Natural bond orbital (NBO) analysis that we have performed to understand intermolecular interaction of CdxSex-nSn (n = 1-11) reveals that strong bonds could be established between S atoms and Cd in CdxSex-nSn. Analysis of topological parameters has been used to estimate the S-bond strength. The chemical potential of CdxSex-nSn shows that these compounds have lower chemical potential in comparison to CdSe. The localized orbital locator (LOL), electron location function, and analysis of quantum theory of atoms in the molecule (QTAIM) have been used to investigate the nature of the various possible interactions between Cd, Se, and S atoms.

引用

页码：701 / 708

页数：8

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