Ab initio electronic band structure study of III–VI layered semiconductors

We present a total energy study of the electronic properties of the rhombohedral γ -InSe, hexagonal ε -GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence ba...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2013-08, Vol.86 (8), Article 350
Main Authors: Olguín, Daniel, Rubio-Ponce, Alberto, Cantarero, Andrés
Format: Article
Language:English
Subjects:
Complex Systems
Condensed Matter Physics
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Fluid- and Aerodynamics
Physics
Physics and Astronomy
Regular Article
Semiconductor compounds
Solid State Physics
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Summary:We present a total energy study of the electronic properties of the rhombohedral γ -InSe, hexagonal ε -GaSe, and monoclinic GaTe layered compounds. The calculations have been done using the full potential linear augmented plane wave method, including spin-orbit interaction. The calculated valence bands of the three compounds compare well with angle resolved photoemission measurements and a discussion of the small discrepancies found has been given. The present calculations are also compared with recent and previous band structure calculations available in the literature for the three compounds. Finally, in order to improve the calculated band gap value we have used the recently proposed modified Becke-Johnson correction for the exchange-correlation potential.
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/e2013-40141-1