First-principle Calculations of Electron-Phonon Interactions in $A^{II}B^{IV}C^{V}_2$ Crystals

TL;DR

This paper uses first-principle density functional theory calculations to analyze electron-phonon interactions and intervalley scattering in chalcopyrite crystals $ZnSiP_2$ and $ZnGeP_2$, providing insights into their electronic and vibrational properties.

Contribution

It presents ab-initio calculations of phonon-assisted electron scattering in chalcopyrite compounds, aligning theoretical predictions with experimental data and extending understanding of electron-phonon coupling in these materials.

Findings

Calculated electron-phonon coupling constants are similar to those in silicon, germanium, and GaP.

Equilibrium structural parameters match experimental and theoretical values.

Spectra of electrons and phonons are accurately predicted.

Abstract

$Ab-initio$ probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds $ZnSiP_2$ and $ZnGeP_2$ between the central $\Gamma$ minima and the lowest lateral minima (valleys) at $T$ and $N$ points have been calculated using the density functional theory. The equilibrium parameters of crystal structures, spectra of electrons and phonons are calculated self-consistently and are in fairly good agreement with the experiment and available theoretical calculations. The electron-phonon coupling constants with short-wave (inter-valley) phonons in the chalcopyrite phosphides are close to their values in $Si$, $Ge$ and in binary analog $GaP$.