Ab initio study of substitutional nitrogen in GaAs

W. Orellana, A. C. Ferraz

Research output: Contribution to journalArticle

13 Citations (Scopus)


We investigate the atomic geometry, formation energies, and electronic structure of nitrogen occupying both arsenic and gallium sites in GaAs (NAs and NGa) using first-principles total-energy calculations. We find that both neutral defects induce impurity-like empty levels in the band gap acting as acceptors. While NAs shows a s-like a1 level in the middle of the band gap, NGa shows a p-like t2 level close to the bottom of the conduction band. The gap level of NAs gives theoretical support for the experimentally observed band-edge redshift on the GaAsN alloy for a N concentration ∼3%. Strong inward relaxations preserving the Td symmetry characterize the NAs equilibrium geometry in all the charge states investigated. In contrast, NGa exhibits a structural metastability in neutral charge state and Jahn-Teller off-center distortions in negative charge states forming a negative-U center. Formation energies of competing NAs and NGa defects are also discussed.

Original languageEnglish
Pages (from-to)1231-1233
Number of pages3
JournalApplied Physics Letters
Issue number9
Publication statusPublished - 26 Feb 2001

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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