Substitutional oxygen replacing nitrogen (ON) in hBN produces the 3.5 eV luminescence via hole capture, with a calculated emission energy of 3.63 eV and lineshape matching experiment.
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
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Substitutional oxygen as the origin of the 3.5 eV luminescence in hexagonal boron nitride
Substitutional oxygen replacing nitrogen (ON) in hBN produces the 3.5 eV luminescence via hole capture, with a calculated emission energy of 3.63 eV and lineshape matching experiment.