Numerical study of the electronic structure, elastic and optical properties of defect quaternary semiconductor CuGaSnSe4
Autor: | Xian-Zhou Zhang, Hai Lu, Z.Y. Jiao, Kesheng Shen |
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Rok vydání: | 2018 |
Předmět: |
010302 applied physics
Materials science Absorption spectroscopy Condensed matter physics business.industry Chalcopyrite General Physics and Astronomy 02 engineering and technology Electronic structure Dielectric 021001 nanoscience & nanotechnology 01 natural sciences lcsh:QC1-999 Thermal expansion Semiconductor visual_art 0103 physical sciences visual_art.visual_art_medium 0210 nano-technology Electronic band structure business Refractive index lcsh:Physics |
Zdroj: | Results in Physics, Vol 9, Iss, Pp 49-54 (2018) |
ISSN: | 2211-3797 |
DOI: | 10.1016/j.rinp.2018.02.004 |
Popis: | The electronic structure, elastic and optical properties of the defect quaternary semiconductor CuGaSnSe4 in I4¯ structure are systematically investigated using first-principles calculations. We summarize and discuss some of the studies on CuGaSnSe4 in partially ordered chalcopyrite structure and find that there are three atomic arrangements so far, but it is still uncertain which is the most stable. Through detailed simulation and comparison with the corresponding literature, we get three models and predict that M1 model should be the most stable. The band structure and optical properties of compound CuGaSnSe4, including dielectric constant, refractive index and absorption spectrum, are drawn for a more intuitive understanding. The elastic constants are also calculated, which not only prove that CuGaSnSe4 in I4¯ structure is stable naturally but also help solve the problem of no data to accurately predict axial thermal expansion coefficients. The calculated values of the zero frequency dielectric constant and refractive index are comparable to those of the corresponding chalcopyrite structure but slightly larger. Keywords: Defect quaternary CuGaSnSe4, Elastic properties, Optical properties |
Databáze: | OpenAIRE |
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