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DFT Study of Structural, Electronic and Optical Properties of ZnS Phases
- Source :
- 2018 6th International Renewable and Sustainable Energy Conference (IRSEC).
- Publication Year :
- 2018
- Publisher :
- IEEE, 2018.
-
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.
- Subjects :
- Work (thermodynamics)
Materials science
Condensed matter physics
chemistry.chemical_element
02 engineering and technology
Zinc
01 natural sciences
010309 optics
WIEN2k
020210 optoelectronics & photonics
chemistry
Phase (matter)
0103 physical sciences
0202 electrical engineering, electronic engineering, information engineering
Density functional theory
Electric potential
Wurtzite crystal structure
Photonic crystal
Subjects
Details
- Database :
- OpenAIRE
- Journal :
- 2018 6th International Renewable and Sustainable Energy Conference (IRSEC)
- Accession number :
- edsair.doi...........45ff5ab20f03c39b2afa15e65c9744bc