Tuning the electronic and magnetic properties of O Vacancy and nonmetallic atoms doped monolayer SnO: A first-principles study

Abstract

Using first-principles calculations, we systematically investigate the geometric structure, electronic structure and magnetic properties of bulk and monolayer Tin monoxide (SnO), as well as the influence of O vacancy and non-metallic elements, including H, B, C, F, Si, P and S, on the stability, structure and magnetic properties of monolayer SnO. In this paper, our results show that O vacancy and non-metallic atoms X doped monolayer SnO are stable at room temperature by the formation energy and molecular dynamics simulations. Meanwhile, although doped atoms X and O vacancy lead to the local structure deformation in monolayer SnO, it does not break the fourfold coordination structure. Moreover, the non-metallic elements H, B, F, Si and P is induced magnetism in monolayer SnO system and the magnetic moments are 0.73, 1.11, 0.87, 2.15 and 0.81μB, respectively. The doping of non-magnetic elements enables p-type oxides to acquire magnetism, which further expands their applications in field of spintronics.