Theoretical study of the phosphorus vacancy in ZnGeP2
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چکیده
First-principles calculations are presented for the phosphorus vacancy VP in ZnGeP2, using full-potential linearized muffin-tin orbital supercell local density functional theory calculations. We find the VP to have a high energy of formation compared to the GeZn 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±0.1 eV and an acceptor 0/ level at 1.25±0.1 eV above the valence band maximum.
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تاریخ انتشار 2006