Characterization and formation of NV centers in 3C, 4H, and 6H SiC: An ab initio study

Fluorescent paramagnetic defects in solids have become attractive systems for quantum information processing in recent years. One of the leading contenders is the negatively charged nitrogen-vacancy (NV) defect in diamond with visible emission, but an alternative solution in a technologically mature host is an immediate quest for many applications in this field. It has been recently found that various polytypes of silicon carbide (SiC), that are standard semiconductors with wafer scale technology, can host a NV defect that could be an alternative qubit candidate with emission in the near infrared region. However, there is much less known about this defect than its counterpart in diamond. The inequivalent sites within a polytype and the polytype variations offer a family of NV defects. However, there is an insufficient knowledge on the magneto-optical properties of these configurations. Here we carry out density functional theory calculations, in order to characterize the numerous forms of NV defects in the most common polytypes of SiC including 3C, 4H, and 6H, and we also provide new experimental data in 4H SiC. Our calculations mediate the identification of individual NV qubits in SiC polytypes. In addition, we discuss the formation of NV defects in SiC, providing detailed ionization energies of NV defects in SiC, which reveals the critical optical excitation energies for ionizing these qubits in SiC. Our calculations unravel the challenges to produce NV defects in SiC with a desirable spin bath.