First-principles investigation of structural and electronic properties of TlxAl1- x P ternary alloys
| Autor: | Sinem Erden Gulebaglan |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Science (General)
Materials science Condensed matter physics business.industry bowing parameter Q1-390 Condensed Matter::Materials Science Semiconductor tlxal1−xp electronic properties Density functional theory Local-density approximation Total energy business Ternary operation density functional theory Electronic properties |
| Zdroj: | Journal of Taibah University for Science, Vol 15, Iss 1, Pp 486-492 (2021) |
| Popis: | In this study, the structural and electronic properties of semiconductor Tl (x) Al1-x P alloys were derived from minimum total energy by using Density Functional Theory with Local Density Approximation. A 16 atom supercell was used to model the ternary Tl (x) Al1-x P alloys. The lattice constant, electronic band gap energies and bowing parameters was examined. The lattice constant of the Tl (x) Al1-x P alloys comply well with Vegard's law. Also, the polynomial equation of concentration dependent electronic band gap energy of the Tl (x) Al1-x P is E-g (x) = 2.02693x (3) - 2.17819x (2) - 1.15118x + 1.29644 (eV). Electronic band gap bowing parameters vary depending on the Thallium concentration value. It was concluded that the average bowing parameter of Tl (x) Al1-x P alloys was b = 1.1649 eV. |
| Databáze: | OpenAIRE |
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