ИСТИНА

A computational study within the framework of density functional theory is presented for native defects and doping in ZnGeN2. We study the three types of vacancies VZn, VGe, VN, cation antisite defects ZnGe, GeZn, and potential n-type (ON, GaZn) and p-type GaGe dopants. The cation antisite defects are found to have significantly lower formation energy than the cation vacancies. The charge neutrality condition pins the Fermi level close to the the crossing of the Zn−1Ge acceptor with the Ge2+Zn donor, and intrinsic p-type doping would result. The VN is found to be a rather deep donor. GeZn is found to behave as a shallow donor. Oxygen impurities are found to strongly prefer the ON subsitutional site and are found to be shallow donors with a very low energy of formation. Energies of formation of GaZn and GaGe are lower than those of the cation antisites. Thus good solubility is expected and these impurities can hence pin the Fermi level at the crossing of the donor Ga+1Zn with the acceptor Ga−1Ge, and efficient p-type doping should result.