Tailoring Electronic Properties on Bi2O2Se under Surface Modification and Magnetic Doping

• Published in: Journal of physical chemistry. C 2024-02, Vol.128 (6), p.2577-2587
• Main Authors: Arias-Camacho, I. M., León, A. M., Mejía-López, J.
• Format: Article
• Language: English
• Subjects: C: Physical Properties of Materials and Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.3c04836

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 Bi2O2Se, a non-van der Waals system whose monolayer has been recently obtained. This study addresses, within a theoretical framework, 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 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 symmetry breaking in the perpendicular plane. Such phenomena lead to metallic or semiconducting characteristics, depending on the metal doping.