Al4SiC4 wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

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 properties, and the 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 wurtzite 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 2.5 eV and 3.2 eV, respectively.