Optical properties of Cu2ZnSn(SxSe1-x)4 by first-principles calculations
| Autor: | Kristian Berland, Clas Persson, Sergiy Zamulko |
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| Rok vydání: | 2018 |
| Předmět: |
Materials science
FOS: Physical sciences 02 engineering and technology Dielectric 01 natural sciences Molecular physics Condensed Matter::Materials Science Lattice constant Sampling (signal processing) 0103 physical sciences Materials Chemistry Coulomb Physics::Atomic and Molecular Clusters Electrical and Electronic Engineering Physics::Chemical Physics 010302 applied physics Condensed Matter - Materials Science business.industry Materials Science (cond-mat.mtrl-sci) Surfaces and Interfaces 021001 nanoscience & nanotechnology Condensed Matter Physics Surfaces Coatings and Films Electronic Optical and Magnetic Materials Hybrid functional Brillouin zone Semiconductor 0210 nano-technology business Interpolation |
| ISSN: | 1438-1656 1862-6300 |
| DOI: | 10.48550/arxiv.1806.03524 |
| Popis: | Structural, electronic, and optical properties of Cu2ZnSn(SxSe1‐x)4 semiconductors are studied theoretically for different concentration of S and Se anions. The optical properties are calculated at three levels of theory, in the generalized gradient approximation (GGA), meta‐GGA, and with a hybrid functional. The GGA and meta‐GGA calculations are corrected with an on‐site Coulomb Ud term. Lattice constants, dielectric constants, and band‐gaps are found to vary almost linearly with the concentration of S. The authors also show that a dense sampling of the Brillouin zone is required to accurately account for the shape of the dielectric function, which is hard to attain with hybrid functionals. This issue is resolved with a recently developed urn:x-wiley:14381656:media:pssa201700945:pssa201700945-math-0003 based interpolation scheme, which allows us to compare results of the hybrid functional calculations on an equal footing with the GGA and meta‐GGA results. We find that the hybrid functionals provide the overall best agreement with the experimental dielectric function. © 2018 Wiley |
| Databáze: | OpenAIRE |
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