First-principles study of quantum defect candidates in beryllium oxide

Beryllium oxide (BeO) is a promising host for quantum defects because of its ultrawide band gap. We conducted comprehensive first-principles investigations of the native point defects in BeO using density functional theory with a hybrid functional. We found that the beryllium and oxygen vacancies are the most stable defects, whereas other native defects such as interstitials or antisites have high formation energies. We investigate the point defects as candidates for quantum defects by examining spin states and internal optical transitions. The oxygen vacancy (V-O(+)) emerges as a suitable spin qubit or single-photon emitter; we also find its stability can be enhanced by forming a (V-O-Li-Be)(0) complex with a Li acceptor. The O-Be(-) antisite also has desirable optical and spin properties. Overall, because of its desirable properties as a host material, BeO could be an excellent host for quantum defects, with V-O(+), (V-O-Li-Be)(0), and O-Be(-) as prime candidates.