Density Functional Study on Structural Stability and Electronic Properties of Neutral, Anionic and Cationic MgSe Nanostructures

Abstract

The realistic neutral, cationic and anionic states of pristine and Cr incorporated MgSe nanostructures are optimized and simulated successfully with the help of DFT method along with B3LYP/LanL2DZ basis set. The structural stability of MgSe nanostructures are studied using formation energy, chemical hardness. Point symmetry, dipole moment and chemical potential of neutral, cationic and anionic states of pristine and Cr substituted MgSe nanostructures are also studied. The electronic properties such as ionization potential, electron affinity and HOMO-LUMO gap are determined for pristine and Cr substituted MgSe nanostructures. The present work gives the insights on the structural stability and electronic properties of MgSe nanostructure with the incorporation of Cr atoms and the influence of cationic and anionic charge states on MgSe nanostructures are explored.