A density functional theory study of electronic properties of transition metals doped silicon carbide monolayer

Abstract

Density functional theory based calculations were carried out to study electronic properties of transition metal elements doped into silicon carbide monolayers. The slab model SiC after doping with several 3d and 4d transition metals were analyzed to investigate the structural, electronic properties, and catalytic activity of the materials. The electronic properties of the materials after doping and adsorption were analyzed in detail in terms of density of states and band diagrams to get insights into the mechanism involved. The energy profiling was carried out by placing the mono-iodide at different possible sites on the slabs to find the favorable adsorption sites. The thorough study suggested that Zr, Nb, Mo, Cr doped SiC slabs exhibited improved catalytic activity in comparison to Pt doped SiC based CE.

Electronic Transport Properties of Molecular Clusters Sb4O6, P4Se3, and P4O6

“…The electronic properties of the molecular clusters are described in terms of frontier molecular orbitals in the following. − …”