Local Density Approximation Description of Electronic Properties of Wurtzite Cadmium Sulfide (w-CdS)

TL;DR

This paper uses ab-initio LDA calculations with the BZW method to accurately predict electronic properties of wurtzite cadmium sulfide, including its band gap and density of states, aligning well with experimental data.

Contribution

It applies a self-consistent LDA approach with the BZW method to precisely determine electronic properties of w-CdS, demonstrating improved accuracy over previous calculations.

Findings

Calculated direct band gap of 2.47 eV matches experiment

Density of states peaks are accurately reproduced

Electron effective mass aligns with experimental values

Abstract

We present calculated, electronic and related properties of wurtzite cadmium sulfide (w-CdS). Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Following 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 2.47 eV, at the point, is in excellent agreement with experiment. So are the calculated density of states and the electron effective mass. In particular, our results reproduce the peaks in the conduction band density of states, within the experimental uncertainties.