Study on graphene-like monolayer ZnS1−xOx: structural and optoelectronic properties.

In the present work, we have investigated the structural, electronic and optical features of ZnS_1−xO_x graphene-like monolayer's for different x values compositions (0, 0.25, 0.5, 0.75 and 1) using the modified Becke–Johnson approach calculations within the framework of the density functional theory (DFT). The lattice parameter has been determined and found to deviate from Vegard's law for the ZnS_1−xO_x monolayer. The electronic band structure has been explored where the band gap energy has been found to be non-zero and direct in nature. This makes our material useful for optoelectronic devices. Besides, the optical spectra of the real and imaginary parts of the dielectric function along with the refractive index have all been addressed and found to be in good accordance with previous works reported for ZnS and ZnO monolayer's. [ABSTRACT FROM AUTHOR]