The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 − x)4 alloys: density functional calculations
| Autor: | Ke-Sheng Shen, Xian-Zhou Zhang, Z.Y. Jiao, Guangrui Jia |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
010302 applied physics
Materials science Condensed matter physics Biophysics 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences chemistry.chemical_compound chemistry Lattice (order) 0103 physical sciences CZTS Physical and Theoretical Chemistry 0210 nano-technology Molecular Biology |
| Zdroj: | Molecular Physics. 114:2948-2957 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2016.1211326 |
| Popis: | The electronic structure, elastic and optical properties of Cu2ZnGe(SexS1 − x)4 alloys are systematically analysed using first-principles calculations. The lattice parameters agree well with the theoretical and experimental values which are searched as complete as possible indicating our calculations are reliable. The elastic properties are investigated first and are compared with the similar compounds CZTS and CZTSe due to the unavailable experimental data currently. The variation of the optical properties caused by the increase of Se/S ratio is discussed. The static optical constants are calculated and the corrected values are also predicted according to the available experimental data. |
| Databáze: | OpenAIRE |
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