Linear and non-linear optical response of Mg(x)Zn(1-x)O: A Density Functional study

TL;DR

This study uses density functional theory to analyze the optical properties of MgxZn1-xO across different phases, revealing how Mg concentration influences refractive index, extinction coefficient, and optical conductivity.

Contribution

It provides a comprehensive first-principles analysis of the optical response of MgxZn1-xO in both rocksalt and wurtzite phases, highlighting the effects of Mg doping.

Findings

Refractive index decreases with Mg in rocksalt phase.

Extinction coefficient and optical conductivity increase with Mg.

Optical transmission improves as Mg concentration rises.

Abstract

Total and partial density of states, frequency dependent complex refractive index including extinction coefficient, optical conductivity and transmission of MgxZn1-xO (0 \leq x \leq 1) in rocksalt and wurtzite phases are calculated using full potential linearized augmented plane wave (FP-LAPW) method. The real part of refractive index decreases while the extinction coefficient, optical conductivity and transmission for rocksalt phase increases with the increase in Mg concentration. In wurtzite phase, ordinary and extraordinary indices decreases while extinction coefficient, optical conductivity and transmission increases in parallel as well as perpendicular to c-axis with the increase in the Mg concentration.