Eur. Phys. J. B (2013) 86: 350
https://doi.org/10.1140/epjb/e2013-40141-1

Regular Article

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

¹ Departamento de Física, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, 07300 México D.F., Mexico
² Materials Science Institute, University of Valencia, P.O. Box 22085, 46071 Valencia, Spain
³ Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, 02200 México D.F., Mexico

^a e-mail: andres.cantarero@uv.es

Received: 20 February 2013
Received in final form: 25 April 2013
Published online: 7 August 2013

Abstract

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.