First-principles study of new half Heusler for optoelectronic applications

We report investigations of the structural, electronic and optical properties of 36 half-Heusler compounds in comparison with II–VI semiconductors using the first-principles calculations based on the density functional theory. In this work, we demonstrate the similarity in the electronic structure of these materials with that of II–VI semiconductors through the analysis of lattice parameters, band gaps and static dielectric constants at ambient pressure. The evolution of these properties under pressure is also necessary to predict new candidates for the optoelectronic devices.

► New half-Heusler compounds in comparison with II–IV semiconductors.
► We demonstrate the similarity in the electronic structure of I–II–V semiconductors with that of II–IV compounds.
► Lattice parameter, band gap and pressure effect are important criterions in this comparative study.