First-principles study of infrared, Raman, piezoelectric, and elastic properties of Mg–IV–N2 (IV = Si, Ge, Sn)

2026/04/16 by Sarker Md. Sadman, Walter R. L. Lambrecht
Chemistry · Materials Science · Physics and Astronomy · #Band gap #Brillouin zone #Density functional theory #Heusler alloys: electronic and magnetic properties #Infrared #Inorganic Chemistry and Materials #Phonon #Piezoelectricity #Raman spectroscopy #Semiconductor #Spectral line #Thermal Expansion and Ionic Conductivity #Wide-bandgap semiconductor #cond-mat.mtrl-sci

paper · pdf · doi:10.1063/5.0339158

arxiv created 2026/04/16 · openalex publication_date 2026/08/03 · openalex created_date 2026/08/04 · arxiv updated 2026/08/05 · openalex updated_date 2026/08/05

Abstract

Mg–IV–N2 compounds with IV = Si, Ge, and Sn are ultra-wide bandgap semiconductors with various potential electronic and optoelectronic applications. They share the Pna21 space group crystal structure. Here, we present density functional perturbation theory calculations of the vibrational modes of these materials. We focus on the vibrational modes at the zone center to establish the relation between vibrational modes and their corresponding point-group symmetries, which determine the Raman and infrared spectra but also report the full Brillouin zone phonon dispersions and density of states. We also determine the piezoelectric tensor and the elastic compliance tensor.

Citations

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