Triplet ground state and optical excitations of various defects in wurtzite BN.

Wurtzite is yet another compact structure of nitrides that renders large band gaps and the possibility to host local defects with applications in quantum computers' spin qubits, as recently shown [1]. In this work, we explore 3 local defects in wurtzite BN (wBN) that are likely to have a triplet ground state. Our DFT and GW calculations confirm that 2 of the defects do have a promising triplet ground state. Bethe Salpeter Equation calculations indicate that the defected wBN has sharp optical excitations in the visible range, which indicates that they could be promising spin qubits if a suitable singlet is found.