Lattice Dynamics of II-VI materials using adiabatic bond charge model

TL;DR

This paper extends the adiabatic bond charge model to analyze phonons in ionic II-VI semiconductors, providing accurate lattice dynamics predictions and insights into material properties.

Contribution

The study adapts and validates the bond charge model for II-VI compounds, enhancing understanding of their phonon spectra and thermodynamic properties.

Findings

Good agreement with experimental phonon spectra

Model captures trends related to ionicity and metallicity

Provides detailed density of states and specific heats

Abstract

We extend the adiabatic bond charge model, originally developed for group IV semiconductors and III-V compounds, to study phonons in more ionic II-VI compounds with a zincblende structure. Phonon spectra, density of states and specific heats are calculated for six II-VI compounds and compared with both experimental data and the results of other models. We show that the 6-parameter bond charge model gives a good description of the lattice dynamics of these materials. We also discuss trends in the parameters with respect to the ionicity and metallicity of these compounds.