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 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