Bibliographic Details
| Title: |
First-principles investigation of structural and electronic properties of TlxAl1−xP ternary alloys. |
| Authors: |
Erden Gulebaglan, Sinem |
| Superior Title: |
Journal of Taibah University for Science; Jan-Dec 2021, Vol. 15 Issue 1, p486-492, 7p |
| Abstract: |
In this study, the structural and electronic properties of semiconductor TlxAl1−xP 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 TlxAl1−xP alloys. The lattice constant, electronic band gap energies and bowing parameters was examined. The lattice constant of the TlxAl1−xP alloys comply well with Vegard's law. Also, the polynomial equation of concentration dependent electronic band gap energy of the TlxAl1−xP is Eg(x) = 2.02693x3 − 2.17819x2 − 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 TlxAl1−xP alloys was b = 1.1649 eV. [ABSTRACT FROM AUTHOR] |
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| Database: |
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