An integrated protocol for first-principles calculations of spin defects in silicon carbide

Point defects in wide band-gap semiconductors have shown great potential as spin qubits for quantum information technologies. Here we focus on silicon carbide—a commercially mature material— and on specific defects, the nitrogen vacancy complex, and the di-vacancy in hexagonal SiC. We present a series of calculations to predict multiple properties of these defects, including zero-phonon lines, spin Hamiltonian parameters for the calculations of coherence times [1], and charge transition processes in divacancies [2]. The latter are promising processes providing an avenue to realize single-shot readout via spin-to-charge conversion thus enabling the realization of numerous quantum protocols.

This work is supported by AFOSR FA9550-19-1-0358.

 

[1] Zhu, Y. et al, Phys. Rev. Materials 5, 074602 (2021).

[2] Anderson, C. et al, arXiv. 2110.01590 (2021).