Tailoring electronic properties on Bi$_2$O$_2$Se under surface modification and magnetic doping

TL;DR

This paper explores how surface modifications and magnetic doping alter the electronic properties of Bi$_2$O$_2$Se monolayers, aiming to enhance their suitability for spintronics and optoelectronics applications.

Contribution

It provides a detailed analysis of the effects of electron doping and magnetic atom doping on the electronic structure of Bi$_2$O$_2$Se monolayers, revealing tunable metallic and semiconducting states.

Findings

Doping with electrons shifts the material from semiconductor to conductor.

Magnetic doping introduces low-dispersion bands from d orbitals, affecting electronic properties.

Doping can induce symmetry breaking and alter valence states of Bi atoms.

Abstract

The search for a two-dimensional material that simultaneously fulfills some properties for its use in spintronics and optoelectronics, i.e., a suitable bandgap with high in-plane carrier mobility and good environmental stability, is the focus of intense current research. If magnetism is also present, its range of utility is considerably expanded. One of the promising materials fulfilling these features is Bi$_2$O$_2$Se, a non van-der-Waals system whose monolayer has been recently obtained. This study addresses the structure and electronic properties of different monolayers that could be obtained experimentally. It is observed that these monolayers are very sensitive to the introduction of "extra" electrons, changing their electronic character from semiconductor to conductor. Furthermore, we investigate how the properties of each studied monolayer change when the system is doped with magnetic atoms. The result is that the doping introduces bands of low dispersion caused by the d orbitals of the impurities that can hybridize with the oxygen and bismuth atoms in the monolayer. This strongly modifies the electronic properties of the material, producing changes in the valence of certain Bi atoms which can induce a symmetry breaking in the perpendicular plane. Such phenomena lead to metallic or semiconducting characteristics, depending of metal doping.