This paper presents a comprehensive theoretical framework for designing quantum defects in wide-bandgap 2D materials, focusing on hexagonal boron nitride (h-BN). The framework considers both static and dynamic properties, including many-body interactions like defect-exciton couplings and nonradiative processes such as phonon-assisted decay and intersystem crossing. First-principles calculations identified promising single-photon emitters (SiV) and spin qubits (TiVV and MoVV) in h-BN, paving the way for controlled design of quantum defects in 2D materials.

Tyler J. Smart, Kejun Li, Junqing Xu, Yuan Ping