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2018•Unpublished venueRequires access

DFT Study of Structural, Electronic and Optical Properties of ZnS Phases

Adil Es‐Smairi, Nejma Fazouan, Ibrahim Bziz, El Houssine Atmani

Open publisher page 13 citations

Abstract

In this work, we compare the structural, electronic and optical properties of the three most common phases (wurtzite, zinc blende, rocksalt) of ZnS by adopting the Density Functional Theory (DFT) implemented in the Wien2k code. We used the generalized gradient approximation (GGA-PBE) and the modified Becke-Johnson potential (TB-mBJ) to calculate the various properties. This study shows that ZnS phase wurtzite is thermodynamically stable, the phase blende and wurtzite present the same electronic and optical properties. These results are in agreement with experimental data.

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What this paper is about

In this work, we compare the structural, electronic and optical properties of the three most common phases (wurtzite, zinc blende, rocksalt) of ZnS by adopting the Density Functional Theory (DFT) implemented in the Wien2k code. We used the generalized gradient approximation (GGA-PBE) and the modified Becke-Johnson potential (TB-mBJ) to calculate the various properties. This study shows that ZnS phase wurtzite is thermodynamically stable, the phase blende and wurtzite present the same electronic and optical properties. These results are in agreement with experimental data.

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OpenAlex reports 13 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available abstract

In this work, we compare the structural, electronic and optical properties of the three most common phases (wurtzite, zinc blende, rocksalt) of ZnS by adopting the Density Functional Theory (DFT) implemented in the Wien2k code. We used the generalized gradient approximation (GGA-PBE) and the modified Becke-Johnson potential (TB-mBJ) to calculate the various properties. This study shows that ZnS phase wurtzite is thermodynamically stable, the phase blende and wurtzite present the same electronic and optical properties. These results are in agreement with experimental data.

Key concepts: Wurtzite crystal structure, WIEN2k, Density functional theory, Materials science, Electronic structure, Phase (matter), Condensed matter physics, Work (physics)

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