Phosphorus vacancy in InP: A negative-U center

M. Alatalo; R. M. Nieminen; M. J. Puska; A. P. Seitsonen; R. Virkkunen

doi:10.1103/PhysRevB.47.6381

Phosphorus vacancy in InP: A negative-U center

M. Alatalo^*, R. M. Nieminen, M. J. Puska, A. P. Seitsonen, R. Virkkunen

^*Corresponding author for this work

Department of Applied Physics

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Abstract

Using first-principles simulations, we identify the phosphorous vacancy in InP as a negative-U center. The deep levels associated with this defect are in the upper half of the band gap, and the charge state changes directly from positive to negative as the Fermi level is raised: the vacancy captures two electrons rather than one. We also obtain the relaxed structures and formation energies for the In and P vacancies as a function of both electron and atomic chemical potentials.

Original language	English
Pages (from-to)	6381-6384
Number of pages	4
Journal	Physical Review B
Volume	47
Issue number	11
DOIs	https://doi.org/10.1103/PhysRevB.47.6381
Publication status	Published - 15 Mar 1993
MoE publication type	A1 Journal article-refereed

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abstract = "Using first-principles simulations, we identify the phosphorous vacancy in InP as a negative-U center. The deep levels associated with this defect are in the upper half of the band gap, and the charge state changes directly from positive to negative as the Fermi level is raised: the vacancy captures two electrons rather than one. We also obtain the relaxed structures and formation energies for the In and P vacancies as a function of both electron and atomic chemical potentials.",

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AB - Using first-principles simulations, we identify the phosphorous vacancy in InP as a negative-U center. The deep levels associated with this defect are in the upper half of the band gap, and the charge state changes directly from positive to negative as the Fermi level is raised: the vacancy captures two electrons rather than one. We also obtain the relaxed structures and formation energies for the In and P vacancies as a function of both electron and atomic chemical potentials.

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Phosphorus vacancy in InP: A negative-U center

Abstract

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