A first principles study on vacancy-defected and transition metal-doped novel Ga2O2 Monolayers

Abstract

Using first-principles calculation, we explore the structural, electronic, and magnetic properties of the recently predicted novel two-dimensional (2D) Ga₂O₂ monolayer (L. Shao et al., (2021)) with vacancy defect and transition metal (TM) doping. Investigations on formation energy indicate that most of the structures and doping, except Ga-vacancy and Mn-doping, can be achieved experimentally. Furthermore, our study demonstrates that all transition metals, except Sc, Ti, and Cu, induce magnetism in the monolayer. Notably, V and Ti introduce a prominent n-type behavior into the typically p-type Ga₂O₂. Therefore, transition metal doping and substitution represent a significant pathway for inducing n-type characteristics and magnetism in the normally p-type, non-magnetic Ga₂O₂ monolayer.