First-principles calculations to investigate structural, elastic, electronic, and thermoelectric properties of monolayer and bulk beryllium chalcogenides

Abstract

A detailed first-principles investigation on the structural, vibrational, elastic, electronic, and thermoelectric properties of the family of beryllium chalcogenides (BeX; X = O, S, Se, Te) in hexagonal monolayer (h-BeX) and bulk (zinc blende; zb-BeX) phases are studied in this work. The stabilities of the compounds are assessed by phonon dispersion analysis and elastic properties. The band structure and partial density of states predicts the nature and understanding of the electronic properties of the considered BeX compounds. The effective mass, mobility and relaxation time for carriers are also predicted for both the BeX phases. The thermoelectric properties are evaluated for a wide temperature range of 50–800 K in terms of thermal conductivity (κ), electrical conductivity (σ), Seebeck coefficient (S) and figure of merit (ZT). The considered BeX materials shows outstanding thermoelectrical promises. The present findings will undoubtedly aid experimentalists in prospective synthesis and future thermoelectric power applications of the recognized BeX compounds.