The structural, electronic and optical properties of in-doped ZnO monolayer: A first principles study

Abstract

Structural, electronic and optical properties of concentration dependent indium (In) doped ZnO monolayer are studied in the framework of density functional theory. We have considered the various concentration of In (6.25, 12.50 and 18.75 atomic (at.) %) in ZnO monolayer. We have used Vienna Ab initio Simulation Package (VASP) with Projected Augmented Wave (PAW) pseudopotentials and generalized gradient approximation - Perdew, Burke and Ernzerhof (GGA-PBE) functional. Substitution of Zn with In atom is energetically favorable. The large sized In atom as compared to that of Zn induces the stress in ZnO monolayer. To reduce the stress, In atom protrudes out from the plane of ZnO monolayer. The computational model under DFT calculations with ultrasoft pseudopotential and PBE exchange correlation functional, showed that In atom remains in the plane of ZnO monolayer. Similar behavior is observed with the use of full-potential linearized augmented plane wave (FLAPW)-GGA approach. The effects of pseudopotential and exchange correlation functional are observed in terms of structural deformation in In-doped ZnO monolayer. It effectively modulates the band structure and optical properties. The computational codes, potentials, and exchange correlation functionals are playing major role in investigating the structural and electronic properties of various nanostructures.