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
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