Investigation of the Stability and Electronic Structures for Exohedral Aln Doped (Mono and Double)-Layer MgO Nanosheet s: A DFT Approach

Abstract

In present work, a detailed analysis of density functional theory (DFT) study performed on pure and doped MgO nanosheet(MgONs). The aim of this work is to explore the stability skeleton, and electronic properties of mono layer of the MgO nanosheets and analogous double-layers with various positions of exohedral Al_n dopant atoms. Our results for pure and doped MgO nanosheet corroborate with previous theoretical and experimental data. Optimized structures of monolayer and analogous double-layers of MgO nanosheet (MgONs) result in stable 2-D configuration, especially on doping with large concentrations. It has been observed that the band gap decreases with the increase in concentration of doping while the electronegativity increases.