Charge density of Ga x Al1 − x Sb

Abstract

Charge density calculations and electronic band structures for GaxAl1−xSb with x = 1.0, 0.5 and 0.0 are presented in this work. The calculations are performed using the empirical pseudopotential method. The charge density is computed for a number of planes, i.e. z = 0.0, 0.125 and 0.25A0 by generating the potential through a number of potential parameters available in the literature. The virtual crystal approximation was applied for the semiconducting alloy. The characteristics of the band structure and charge density are observed to be affected by the potential parameters. Calculated band gaps and the nature of gaps are in good agreement with the experimental data reported. The ionicity is also reasonably in good agreement with other scales proposed in the literature; however the formulation needs to be improved. The present work also demands indirect experimental band gap for the alloy.

Optical properties of ZnSe using linear response theory

“…With the availability of computational resources it is possible to get very accurate pseudopotential FFs. The sets of such FFs have produced good results on charge density, momentum density, reflectivity spectrum and elastic constants of a number of semiconducting compounds [17,18,45,46,53]. FFs for some IV, III-V and II-VI semiconductors are available to construct the crystal potential with and without considering the non-local effects.…”

“…Interestingly, the experimental studies of the most of the optical properties required to asses this method are available for ZnSe. The method works very well to study valence band structure and related properties of binary, ternary and quaternary semiconductors, and hence can be extended for a large number of such semiconductors [45][46][47][48].…”