First-principles calculations were presented for the P vacancy VP in ZnGeP2, using full-potential linearized muffin-tin orbital super-cell local density functional theory calculations. It was found that the VP had a high energy of formation as compared to the GeZn antisite donor in Zn-poor material. Including a band gap correction to the Hamiltonian, the defect was predicted to be amphoteric with a donor +/0 level at 0.6eV and an acceptor 0/– level at 1.25eV above the valence band maximum.

Theoretical Study of the Phosphorus Vacancy in ZnGeP2. X.Jiang, M.S.Miao, W.R.L.Lambrecht: Physical Review B, 2006, 73[19], 193203 (4pp)