Structural, electronic and optical properties of metalloid element (B, Si, Ge, As, Sb, and Te) doped g-ZnO monolayer: A DFT study

Abstract

Stable geometries, electronic structure, and optical properties of ZnO monolayer doped with metalloid element (M = B, Si, Ge, As, Sb, and Te) atom have been studied using density functional theory. It is found that among these elements Ge, As, and Sb can be effectively doped at Zn site in the ZnO monolayer with the formation energies ranging from −1.02 to −0.96 eV. Except B element, all the metalloid atoms prefer to protrude out of the plane of the ZnO monolayer. The nonmagnetic nature of the ZnO monolayer is retained with the doping of B, Si, Ge, As, and Sb atom, while Te atom induces the magnetism in ZnO monolayer (2 μB). While doping of Si, As, Sb, and Te in ZnO monolayer resulted in a red shift in the absorption spectra of doped ZnO monolayer and the blue shift is observed for B and Ge doped ZnO. The static dielectric constant for ZnO monolayer is 1.49. With the doping of these metalloid elements in ZnO monolayer, the dielectric constant can be tuned from 1.36 to 2.84. These results are potentially useful for optoelectronic applications and the development of optical nanostructures.