Theory of Doping and Defects in III-V Nitrides

Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too high in energy to be incorporated during growth, but silicon and oxygen readily form donors. The properties of oxygen, including DX-center formation, support it as the main cause of unintentional n-type conductivity. For p-type doping we find that the solubility of Mg is the main factor limiting the hole concentration in GaN. We discuss the beneficial effects of hydrogen during acceptor doping. Compensation of acceptors by nitrogen vacancies may occur, becoming increasingly severe as x increases in Al_x Ga_(1-x)N alloys.