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- Title
First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs.
- Authors
Mahmood, Waqas; Bukhtiar, Arfan; Haroon, Muhammad; Dong, Bing
- Abstract
The structural, electronic, dielectric and vibrational properties of zinc-blende (ZB) InAs were studied within the framework of density functional theory (DFT) by employing local density approximation and norm-conserving pseudopotentials. The optimal lattice parameter, direct band gap, static dielectric constant, phonon frequencies and Born effective charges calculated by treating In-4d electrons as valence states are in satisfactory agreement with other reported theoretical and experimental findings. The calculated band gap is reasonably accurate and improved in comparison to other findings. This work will be useful for more computational studies related to semiconductor devices.
- Subjects
BAND gaps; SEMICONDUCTORS; DENSITY functional theory; DIELECTRIC properties; CONDUCTION electrons
- Publication
International Journal of Modern Physics C: Computational Physics & Physical Computation, 2020, Vol 31, Issue 12, pN.PAG
- ISSN
0129-1831
- Publication type
Article
- DOI
10.1142/S0129183120501788