Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride

E. Khorasani, T. Frauenheim, B. Aradi +1

Nitrogen interstitials (N${}_{\mathrm{i}}$) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) under n-type and N-rich conditions. Using an optim…