Theory of oxygen-boron vacancy defect in cubic boron nitride: a diamond NV⁻ isoelectronic center.

Autor:	Abtew TA; Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Gao W; Department of Physics, University at Buffalo, State University of New York, Buffalo, New York 14260, USA., Gao X; Beijing Computational Science Research Center, Beijing 100084, China., Sun YY; Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA., Zhang SB; Department of Physics, Applied Physics and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA., Zhang P; 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.
Jazyk:	angličtina
Zdroj:	Physical review letters [Phys Rev Lett] 2014 Sep 26; Vol. 113 (13), pp. 136401. Date of Electronic Publication: 2014 Sep 23.
DOI:	10.1103/PhysRevLett.113.136401
Abstrakt:	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.
Databáze:	MEDLINE
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