Investigation of p-type doping in ?- and ?-Ga2O3

We have systematically investigated the effects of all possible combinations vacancies and silicon substitutions on electronic structure ? ? phases Ga2O3 using plane-wave density functional theory (DFT) methods. It was found that VGa defects are associated with a sufficient shift Fermi level to lower energy induce p-type behavior, formation energies in range 9.0 ± 0.2 eV. Calculations single atom phase, including nitrogen, phosphorous, silicon, did not show character, although NO may lead shallow acceptor states. In pursuit elucidating how MOCVD growth can result as indicated by experimental results literature, we examined role combining hydrogen substitutions. The showed behavior is observable when gallium atoms substituted for within coordination sphere SiO This shows act an amphoteric dopant semiconducting materials included energies<6.0