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Antisite Defects as Single-Photon Emitters in Hexagonal Boron Nitride

A density-functional-theory identification of native antisite defects in hexagonal boron nitride as candidate quantum emitters: the neutral boron antisite as a nonmagnetic single-photon source with a 1.58 eV zero-phonon line, and the positively charged nitrogen antisite as a blue emitter near 2.63 eV. Both couple to an out-of-plane phonon mode that governs their optical lineshapes and gives fingerprints for identifying emitters.