Ab-initio Study of Structural, Electronic and Optical Properties of CdS

被引：1

作者：

Bziz, Ibrahim ^{[1
]}

Atmani, El Houssine ^{[1
]}

Fazouan, Najma ^{[1
]}

Aazi, Mohamed ^{[1
]}

Es-Smairi, Adil ^{[1
]}

机构：

[1] Hassan II Univ Casablanca, Lab Condensed Matters & Renewable Energies, Fac Sci & Technol Mohammedia, Casablanca, Morocco

来源：

PROCEEDINGS OF 2019 7TH INTERNATIONAL RENEWABLE AND SUSTAINABLE ENERGY CONFERENCE (IRSEC) | 2019年

关键词：

CdS; DFT; Structural Properties; Electronic Properties; Optical Properties; DOPED CDS; FILMS; TRANSFORMATION;

D O I：

10.1109/irsec48032.2019.9078321

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

The structural, electronic and optical properties of wurtzite, zinc blende, and rocsalt phases of the CdS were studied using the DFT method implemented in the WIEN2k code. We used the generalized gradient approximation (GGA-PBEsol) and Becke-Johnson modifies method (TB-mBJ) to calculate the different properties. Structural properties were calculated using the GGA-PBEsol approximation. This method gives the better results for the structural parameters and shows that the wurtzite phase is the most stable under normal temperature and pressure conditions. The other electronic and optical properties were made by utilizing the TB-mBJ method, which is used to approximate the experimental data. These properties show that zinc blende and wurtzite phases have the same electronic and optical properties. These results are in good agreement with the theoretical and experimental values.

引用

页码：154 / 159

页数：6

共 29 条

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