Roles of Impurity Levels in 3d Transition Metal-Doped Two-Dimensional Ga₂O₃.

ABSTRACT: Doping engineering is crucial for both fundamental science and emerging applications. While transition metal (TM) dopants exhibit considerable advantages in the tuning of magnetism and conductivity in bulk Ga₂O₃, investigations on TM-doped two-dimensional (2D) Ga₂O₃ are scarce, both theoretically and experimentally. In this study, the detailed variations in impurity levels within 3d TM-doped 2D Ga₂O₃ systems have been explored via first-principles calculations using the generalized gradient approximation (GGA) +U method. Our results show that the Co impurity tends to incorporate on the tetrahedral GaII site, while the other dopants favor square pyramidal GaI sites in 2D Ga₂O₃. Moreover, Sc³⁺,

SUBMITTER: Zeng H 

PROVIDER: S-EPMC11433155 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature