BemSn (m,n=1-3) Clusters to Hexagonal BeS Material: A Density Functional Study

A detailed investigation on the structure, electronic and thermodynamic properties for a series of group II and VI Combined hybrid alloy clusters, viz, BemSn (m,n=1-3) is performed, under density functional theory (DFT). The geometries of all clusters has been optimized by employing a very popular and reliable exchange-correlation functional, viz, Becke’s 3 parameter exchange with Lee-Yang-Parr correlation functional (B3LYP). The influence of adding of group II and/or group VI element on the electronic properties is also addressed in the present work. A sincere effort has been tendered to identify any potential cluster motif from the considered series for utilizing as the building block for prospective metal-insulator-semiconductor (MIS) materials at the bulk scale. Accordingly, we have studied we have studied hexagonal barium sulfide (BeS) material at bulk scale. The band structure and projected density of states for the bulk BeS indicates its metallic nature.