Band Gap Engineering of Cd1-xBexSe Alloys

The structural and electronic properties of the ternary Cd1-xBexSe alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within local density approximation (LDA). The calculated equilibrium lattice constants and bulk moduli...

Full description

Saved in:
Bibliographic Details
Published in:International Journal of Metals 2014, Vol.2014 (2014), p.1-7
Main Authors: Benseddik, Nadia, Bensaid, Djillali, Benzoudji, Fethi, Bouzouira, Nour Eddine, Mir, Ali, Ameri, Mohammed
Format: Article
Language:English
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structural and electronic properties of the ternary Cd1-xBexSe alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within local density approximation (LDA). The calculated equilibrium lattice constants and bulk moduli are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Moreover, the refractive index and the optical dielectric constant for Cd1-xBexSe are studied. The thermodynamic stability of the alloys of interest is investigated by means of the miscibility. This is the first quantitative theoretical prediction to investigate the effective masses, optical and thermodynamic properties for Cd1-xBexSe alloy, and still awaits experimental.
ISSN:2356-704X
2314-680X