The DFT prediction of comprehensive properties of antiperovskites Mg6CX4 (X = S, Se, Te) and effects of defects and surface adsorption

Abstract

It is important to search potential materials to meet ever-increasing demand in various fields. In order to understand the new hexagonal antiperovskites material Mg6CX4 (X=S, Se, Te), their mechanical, electronic and optical properties were studied based on density functional theory (DFT). The structural stability has been confirmed by the elastic constant criteria, formation energy, phonon dispersion spectra and ab-initio molecular dynamics (AIMD) simulation performed at 300K. Besides, the Poisson's ratios over 0.26 demonstrate the ductility of the studied materials. They all have direct electronic band structures with bandgaps of 0.977eV for Mg6CS4, 0.809eV for Mg6CSe4 and 1.274eV for Mg6CTe4, respectively. The calculated melting temperatures are all around 1000K, which indicates the potential for high-temperature application. Therefore, Mg6CTe4 fits most for absorber in solar cells due to its proper bandgap and dispersive band edge. The antiperovskites exhibit high and broad light absorption in visible and near ultraviolet region with absorption coefficient greater than 104cm-1, which inidcates a broad applicable prospect in optoelectronic field. Mg6CTe4 is also a candidate for efficient solid-state refrigeration due to its lowest thermal conductivity as 0.0046W/(K•m). The defect analysis suggest that oxygen defects are the most favorable and have complex effects on bandgaps. The high bandgap sensitivity to surface adsorbates implies potential application in gas detector.