Hybrid functionals evaluate the n-type defects in Nb, Mo and Pt doped α-Ga2 O3

Based on the hybrid functionals calculations, the efficiency of the n-type defects Nb, Mo and Pt substituting Ga (labeled as NbGa, MoGa and PtGa) in alpha-Ga2O3 are fully evaluated. Obtained phonon dispersions imply the alpha-Ga2O3 containing NbGa, MoGa and PtGa defects keep the thermodynamic stability. The NbGa, MoGa and PtGa are typical ntype defects. The transition energy levels s(0/+) show defects NbGa, MoGa and PtGa in alpha-Ga2O3 could be fully ionized. With the thermodynamic equilibrium fabrication scheme, we find NbO, MoO3 and PtO2 are the optimal dopants sources, and the minimum formation energies for defects NbGa, MoGa and PtGa are -0.66 eV, 2.56 eV and 3.21 eV. Meanwhile, MoGa (PtGa) with intrinsic defect VO is highly susceptible to form defect complex VO + MoGa (VO + PtGa). These findings would provide significant insights to the n-type defects in alpha-Ga2O3.