First principles study on electronic and optical properties of B-doped tetragonal monolayer ZnS

Abstract

Two dimensional layered materials are widely utilized due to the good electronic and optical properties. Here we have studied the electronic and optical properties of B-doped tetragonal monolayer ZnS by using first principles calculations. The results reveal that the electronic and optical properties of B-doped monolayer ZnS strongly depend on the doping site. The pristine monolayer ZnS is a semiconductor with direct band gap. But it changes to a metal when one Zn atom is substituted by B. The S replaced model remains a semiconductor, however, some intermediate states are generated in the band gap, which expands the optical absorption from the ultraviolet spectrum to visible spectrum. Moreover, the replacement of S by B leads to ferromagnetic property, which is ascribed to the broken in structural symmetry. Our findings deepen the understanding of B doping to tetragonal monolayer ZnS, which speeds up the design and application in optoelectronic devices.