Atomic geometry and energetics of vacancies and antisites in cubic boron nitride

W. Orellana; H. Chacham

doi:10.1063/1.123987

Atomic geometry and energetics of vacancies and antisites in cubic boron nitride

W. Orellana, H. Chacham

Exact Sciences School

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37 Citations (Scopus)

Abstract

We use first-principles calculations to investigate the atomic geometries and formation energies of vacancies (V_N,V_B) and antisites (B_N,N_B) in cubic boron nitride. We find that V_N and V_B are the most stable defects in p-type and n-type conditions, respectively. They also exhibit intrinsic donor (V_N) and acceptor (V_B) characters, which makes them good candidates for compensation. The equilibrium geometries show large outward breathing relaxations for both vacancies and for B_N, with a slight Jahn-Teller distortion from T_d symmetry. For N_B in neutral and negatives charge states, we find an off-center distortion, inducing a negative-U behavior.

Original language	English
Pages (from-to)	2984-2986
Number of pages	3
Journal	Applied Physics Letters
Volume	74
Issue number	20
DOIs	https://doi.org/10.1063/1.123987
Publication status	Published - 17 May 1999

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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abstract = "We use first-principles calculations to investigate the atomic geometries and formation energies of vacancies (VN,VB) and antisites (BN,NB) in cubic boron nitride. We find that VN and VB are the most stable defects in p-type and n-type conditions, respectively. They also exhibit intrinsic donor (VN) and acceptor (VB) characters, which makes them good candidates for compensation. The equilibrium geometries show large outward breathing relaxations for both vacancies and for BN, with a slight Jahn-Teller distortion from Td symmetry. For NB in neutral and negatives charge states, we find an off-center distortion, inducing a negative-U behavior.",

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N2 - We use first-principles calculations to investigate the atomic geometries and formation energies of vacancies (VN,VB) and antisites (BN,NB) in cubic boron nitride. We find that VN and VB are the most stable defects in p-type and n-type conditions, respectively. They also exhibit intrinsic donor (VN) and acceptor (VB) characters, which makes them good candidates for compensation. The equilibrium geometries show large outward breathing relaxations for both vacancies and for BN, with a slight Jahn-Teller distortion from Td symmetry. For NB in neutral and negatives charge states, we find an off-center distortion, inducing a negative-U behavior.

AB - We use first-principles calculations to investigate the atomic geometries and formation energies of vacancies (VN,VB) and antisites (BN,NB) in cubic boron nitride. We find that VN and VB are the most stable defects in p-type and n-type conditions, respectively. They also exhibit intrinsic donor (VN) and acceptor (VB) characters, which makes them good candidates for compensation. The equilibrium geometries show large outward breathing relaxations for both vacancies and for BN, with a slight Jahn-Teller distortion from Td symmetry. For NB in neutral and negatives charge states, we find an off-center distortion, inducing a negative-U behavior.

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Atomic geometry and energetics of vacancies and antisites in cubic boron nitride

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