Ab Initio Local Density Approximation Description of the Electronic Properties of Zinc Blende Cadmium Sulfide (zb-CdS)

TL;DR

This paper presents ab initio calculations of the electronic properties of zinc blende CdS using LDA, accurately predicting the band gap, density of states, and effective mass in agreement with experimental data.

Contribution

First-principles LDA calculations of zb-CdS's electronic properties using the BZW method, achieving accurate band gap and density of states predictions.

Findings

Calculated direct band gap of 2.39 eV matches experiment

Reproduced conduction and valence band density of states peaks

Electron effective mass agrees with experimental values

Abstract

Ab-initio, self-consistent electronic energy bands of zinc blende CdS are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density potential and the linear combination of atomic orbitals (LCAO). Within the framework of the Bagayoko, Zhao, and Williams (BZW) method, we solved self-consistently both the Kohn-Sham equation and the equation giving the ground state density in terms of the wave functions of the occupied states. Our calculated, direct band gap of 2.39 eV, at the point, is in accord with experiment. Our calculation reproduced the peaks in the conduction and valence bands density of states, within experimental uncertainties. The calculated electron effective mass agrees with experimental findings.