Eur. Phys. J. Plus (2013) 128: 153
https://doi.org/10.1140/epjp/i2013-13153-6

Regular Article

On the electronic structure and band gap of ZnS_xSe_1−x

Centre for Ionics University of Malaya (CIUM), Faculty of Science, University of Malaya, 50603, Kuala Lumpur, Malaysia

^* e-mail: ghassanzu@um.edu.my

Received: 31 August 2013
Revised: 8 November 2013
Accepted: 12 November 2013
Published online: 11 December 2013

Abstract

The stress-free crystal band gap Ego has been computed using the Cambridge Serial Total Energy Package (CASTEP) software for the series of materials in the system ZnS_xSe_1−x (0 ≤ x ≤ 1) with a correction factor of 1.7. Using the k · p approximation with effect of spin included, an equation for the band gap energy has been obtained as Eg = Ego + [2h ² π ²/(m _c D ²(0.124Eg ₀)^1.76)]. The value of Ego computed using CASTEP, crystallite size, D and mass of the electron at the edge of the conduction band, m_c were plugged into the equation to obtain the band gap Eg for the Zn-S-Se ternary system. Results are in reasonable agreement with those reported in the literature.