First-principles study on doping of tetragonal ZnSe monolayers

Abstract

Doping is a very important and effective method to be used to modulate the properties of two-dimensional (2D) materials. In this work, the electronic and magnetic properties of ultrathin tetragonal ZnSe monolayer doped by twenty different kinds of atoms neighboring Zn/Se were systemically investigated using first-principles calculations. Substitution at the Zn/Se sites was found to be easy if the monolayer was grown under Zn-/Se-poor conditions. Among non-metal dopants, only F atom is thermodynamically favored to replace Se atom, while a number of metal atoms (i.e. Ca, Sc, Ti, and Mn) are able to substitute Zn atom. It is suggested by theoretical calculations that pristine ZnSe monolayer inclines as an n-type semiconductor by certain doping. Our results open a new avenue for the modulation of the novel tetragonal ZnSe monolayer for a wealth of potential optoelectronic applications.