On the electronic structure and band gap of ZnSxSe1−x
Centre for Ionics University of Malaya (CIUM), Faculty of Science, University of Malaya, 50603, Kuala Lumpur, Malaysia
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Revised: 8 November 2013
Accepted: 12 November 2013
Published online: 11 December 2013
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 ZnSxSe1−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, mc 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.
© Società Italiana di Fisica and Springer-Verlag Berlin Heidelberg, 2013