Theoretical study of the phosphorus vacancy inZnGeP2

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First-principles calculations are presented for the phosphorus vacancy ${V}_{\mathrm{P}}$ in $\mathrm{Zn}\mathrm{Ge}{\mathrm{P}}_{2}$, using full-potential linearized muffin-tin orbital supercell local density functional theory calculations. We find the ${V}_{\mathrm{P}}$ to have a high energy of formation compared to the ${\mathrm{Ge}}_{\mathrm{Zn}}$ antisite donor in Zn-poor material. Including a band gap correction to the Hamiltonian, the defect is predicted to be amphoteric with a donor +/0 level at $0.6\ifmmode\pm\else\textpm\fi{}0.1\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ and an acceptor 0/\ensuremath{-} level at $1.25\ifmmode\pm\else\textpm\fi{}0.1\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ above the valence band maximum.