Al4SiC4 w\"urtzite crystal: structural, optoelectronic, elastic and piezoelectric properties

TL;DR

This paper combines experimental data and advanced theoretical calculations to analyze the structural, electronic, elastic, and piezoelectric properties of Al4SiC4 wurtzite crystal, revealing its potential as a wide band gap material.

Contribution

It provides the first comprehensive analysis of Al4SiC4's properties using Density Functional Theory and experimental validation, highlighting its optoelectronic potential.

Findings

Al4SiC4 has an indirect band gap of about 2.5 eV.

Al4SiC4 has a direct band gap of about 3.2 eV.

Theoretical results agree with ellipsometry measurements.

Abstract

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al4SiC4). A state of the art implementation of the Density Functional Theory is used to analyze the experimental crystal structure, the Born charges, the elastic and piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al4SiC4 material properties are compared to other wide band gap W\"urtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude that the Al4SiC4 material has indirect and direct band gap energies of about 2.5eV and 3.2 eV respectively.