The negatively charged silicon vacancy (V-Si(-)) in silicon carbide (SiC) is a paramagnetic and optically active defect in hexagonal SiC. The V(Si)(- )defect possesses S = 3/2 spin with long spin coherence time, and it can be optically manipulated even at room temperature. Recently, electron spin resonance signals have been observed besides those associated with the V-Si(- ) defects in the 4H polytype of SiC. The corresponding centers share properties akin to those of the V-Si(- ) defects and thus they may be promising candidates for quantum technology applications. However, the exact origin of the new signals is unknown. In this paper, we report V-1-related pair defect models as possible candidates for the unknown centers. We determine the corresponding electronic structures and magneto-optical properties as obtained by density functional theory calculations. We propose models for the recently observed electron paramagnetic resonance centers, and we predict their optical signals for identification in future experiments.
Funding Agencies|Ministry for Innovation and Technology from the National Research, Development and Innovation Fund [UNKP-20-4]; BME IE-NAT TKP2020 grant of NKFIH, Hungary; EU H2020 project QuanTELCO [862721]; Hungarian National Quantum Technology Program [2017-1.2.1-NKP-2017-00001]; QuantERA project Nanospin [NN127902]; Quantum Information National Laboratory from the Ministry for Innovation and Technology; Swedish Research CouncilSwedish Research CouncilEuropean Commission [VR 2016-04068, 2018-05973]; Knut and Alice Wallenberg FoundationKnut & Alice Wallenberg Foundation [KAW 2018.0071]; Governmental Agency for IT Development of Hungary