title: Theory of oxygen-boron vacancy defect in cubic boron nitride: a diamond NV⁻ isoelectronic center.
abstract: A color center in c-BN which is isoelectronic to diamond NV⁻ is predicted based on first-principles electronic structure calculations using the Heyd-Scuseria-Ernzerhof hybrid functional. The defect consists of a substitutional oxygen and an adjacent boron vacancy (O(N)-V(B)). We find that the O(N)-V(B) center is optically accessible with a zero-phonon line of about 1.6 eV. The O(N)-V(B) center also shares much of the characteristics of the GC-2 center often observed in c-BN. A prominent vibronic coupling peak is predicted to be around 55 meV, which is in excellent agreement with the characteristic phonon frequency (56 meV) observed in the luminescence spectra of the GC-2 center.
authors.affiliation: Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260, USA.
authors.forename: Tesfaye A
authors.initials: TA
authors.lastname: Abtew
authors.affiliation: Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260, USA.
authors.forename: Weiwei
authors.initials: W
authors.lastname: Gao
authors.affiliation: Beijing Computational Science Research Center, Beijing 100084, China.
authors.forename: Xiang
authors.initials: X
authors.lastname: Gao
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
authors.forename: Y Y
authors.initials: YY
authors.lastname: Sun
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
authors.forename: S B
authors.initials: SB
authors.lastname: Zhang
authors.affiliation: Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260, USA and Beijing Computational Science Research Center, Beijing 100084, China.
authors.forename: Peihong
authors.initials: P
authors.lastname: Zhang