Energetics of carbon and oxygen impurities and their interaction with vacancies in cubic boron nitride

Walter Orellana, H. Chacham

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

35 Citas (Scopus)

Resumen

We investigate, through first-principles calculations, the energetics of substitutional carbon and oxygen impurities as well as complexes involving these impurities and vacancies in cubic boron nitride (c-BN). The formation energies and the electronic and structural properties of these defects in their various charge states are investigated. We find that, under a boron-rich condition, both the carbon and the oxygen impurities at the nitrogen site (CN and ON) have formation energies comparable to or lower than those calculated for the vacancies, which are the lowest-energy intrinsic defects. Regarding defect complexes, we find that the donor character observed for the nitrogen vacancy (VN) can be compensated by the CN impurity in the formation of a VN-CN complex which has low formation energies. We also find that the VB-ON complex has low formation energies under n-type conditions. In contrast to the above mentioned complexes, we find that the VB-CB complex has high formation energies under a boron-rich condition, and shall only occur under a nitrogen-rich condition.

Idioma originalInglés
Páginas (desde-hasta)10135-10141
Número de páginas7
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen62
N.º15
DOI
EstadoPublicada - 15 oct 2000

Áreas temáticas de ASJC Scopus

  • Materiales electrónicos, ópticos y magnéticos
  • Física de la materia condensada

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