First-principles study on the structural characteristics of layered doped β-Ga2O3 with (−201) crystal plane

As an ultrawide-bandgap semiconductor, β-Ga2O3 has good application prospects in power devices and solar-blind photodetectors. First-principles calculations are commonly used to study the doped bulk β-Ga2O3, whereas layered doped β-Ga2O3 has not been constructed to simulate the layer-by-layer growth mode. In this paper, layered doped β-Ga2O3 with the (−201) crystal plane is constructed, and the structural characteristics are comprehensively studied by first-principles calculations. The formation energy calculation demonstrates the preferred coordination for different dopants. The optimized atomic structures indicate the obvious lattice deformation except for the Al dopants. Uneven dopant distribution is observed for Ge or Sn dopants, while Ca and Sr dopants result in lattice expansion around the dopant sites. The influence of the structural characteristics on the charge transfer is revealed by both differential charge distribution and Bader charge analysis. The results are beneficial for illustrating the mechanism of layered doped β-Ga2O3 and related microelectronic devices.