Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS)‎ Using Density Functional Theory

Joint Authors

Woldemariam, Menberu Mengesha
Edossa, Teshome Gerbaba

Source

Advances in Condensed Matter Physics

Issue

Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-8, 8 p.

Publisher

Hindawi Publishing Corporation

Publication Date

2020-08-20

Country of Publication

Egypt

No. of Pages

8

Main Subjects

Physics

Abstract EN

Zinc blende (zb) and wurtzite (wz) structure of cadmium sulfide (CdS) are analyzed using density functional theory within local density approximation (LDA), generalized gradient approximation (GGA), Hubbard correction (GGA + U), and hybrid functional approximation (PBE0 or HSE06).

To assure the accuracy of calculation, the convergence test of total energy with respect to energy cutoff and k-point sampling is performed.

The relaxed atomic position for the CdS in zb and wz structure is obtained by using total energy and force minimization method following the Hellmann–Feynman approach.

The structural optimization and electronic band structure properties of CdS are investigated.

Analysis of the results shows that LDA and GGA underestimate the bandgap due to their poor approximation of exchange-correlation functional.

However, the Hubbard correction to GGA and the hybrid functional approximation give a good bandgap value which is comparable to the experimental result.

Moreover, the optical properties such as real and imaginary parts of the dielectric function, the absorption coefficient, and the energy loss function of CdS are determined.

American Psychological Association (APA)

Edossa, Teshome Gerbaba& Woldemariam, Menberu Mengesha. 2020. Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory. Advances in Condensed Matter Physics،Vol. 2020, no. 2020, pp.1-8.
https://search.emarefa.net/detail/BIM-1126086

Modern Language Association (MLA)

Edossa, Teshome Gerbaba& Woldemariam, Menberu Mengesha. Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory. Advances in Condensed Matter Physics No. 2020 (2020), pp.1-8.
https://search.emarefa.net/detail/BIM-1126086

American Medical Association (AMA)

Edossa, Teshome Gerbaba& Woldemariam, Menberu Mengesha. Electronic, Structural, and Optical Properties of Zinc Blende and Wurtzite Cadmium Sulfide (CdS) Using Density Functional Theory. Advances in Condensed Matter Physics. 2020. Vol. 2020, no. 2020, pp.1-8.
https://search.emarefa.net/detail/BIM-1126086

Data Type

Journal Articles

Language

English

Notes

Includes bibliographical references

Record ID

BIM-1126086