Tuning the Physical and Chemical Properties of 2D InSe with Interstitial Boron Doping: A First-Principles Study

Abstract

InSe monolayer is a new two-dimensional (2D) material with unique geometric configuration. Its crystal structure has a large atom interval, significantly different from those of graphene and MoS2, two typical 2D materials. This structural characteristic may facilitate interstitial doping, which is obviously impossible in graphene and MoS2. In this work, first-principles calculations are employed to study the effects of interstitial doping of boron atoms on the electronic and magnetic properties of InSe monolayer. For comparison, substitutional doping is also studied with In replaced by boron. It is found that interstitial doping can induce spin-polarized state and nonzero local magnetic moments. In order to investigate the effects of doping contents on electronic structures and magnetism, three dopant concentrations (6.25%, 12.5%, 25%) are taken into account. For interstitial doping, with increasing the B contents, the local magnetic moments first emerge and then disappear, corresponding to the nonmonoton...