Comparing electron-phonon coupling strength in diamond, silicon and silicon carbide: First-principles study

TL;DR

This study uses first-principles calculations to compare how electron-phonon interactions affect the electronic band gaps in diamond, silicon, and silicon carbide, revealing material-specific differences in coupling strength.

Contribution

It provides a detailed first-principles analysis of electron-phonon coupling differences in key semiconductors, highlighting the dominant vibrational modes and their impact on band gap renormalization.

Findings

Coupling to the valence band maximum is similar across all three materials.

Coupling to the conduction band minimum varies significantly among the materials.

In diamond, specific vibrational pockets dominate the electron-phonon interaction.

Abstract

Renormalization of the electronic band gap due to electron-phonon coupling in the tetrahedral semiconductors diamond, silicon and cubic silicon carbide is studied from first principles. There is a marked difference between the coupling of the vibrational state to the valence band maximum and to the conduction band minimum. The strength of phonon coupling to the valence band maximum is similar between the three systems and is dominated by vibrations that change the bond length. The coupling strength to the conduction band minimum differs significantly in diamond, silicon carbide and silicon. In diamond, the coupling is dominated by six small pockets of vibrational states in the phonon Brillouin zone, that are ultimately responsible for the stronger electron-phonon coupling in this material. Our results represent a first step towards the development of an a priori understanding of electron-phonon coupling in semiconductors and insulators, that should aid the design of materials with tailored electron-phonon coupling properties.