Ab-initio semi-classical electronic transport in ZnSe: The role of inelastic scattering mechanisms

TL;DR

This paper provides an ab-initio analysis of semi-classical electronic transport in n-ZnSe, highlighting the dominance of inelastic polar optical phonon scattering and demonstrating the superiority of Rode's iterative method over relaxation time approximation.

Contribution

The study applies an ab-initio approach with Rode's iterative method to accurately model various scattering mechanisms in n-ZnSe, improving upon traditional relaxation time approximation methods.

Findings

Inelastic polar optical phonon scattering dominates at most temperatures.

Results align well with experimental mobility and conductivity data.

Iterative method outperforms relaxation time approximation in accuracy.

Abstract

We present a detailed ab-initio study of semi-classical transport in n-ZnSe using Rode's iterative method. Inclusion of ionized impurity, piezoelectric, acoustic deformation and polar optical phonon scattering and their relative importance at low and room temperature for various n-ZnSe samples are discussed in depth. We have clearly noted that inelastic polar optical phonon scattering is the most dominant scattering mechanism over most of the temperature region. Our results are in good agreement with the experimental data for the mobility and conductivity obtained at different doping concentrations over a wider range of temperatures. Also we compare these results with the ones obtained with relaxation time approximation (RTA) which clearly demonstrate the superiority of the iterative method over RTA.