Abstract
By combining first-principles calculations and molecular-orbital theory, we investigated spin-polarized electronic structures and energetic stabilities of the NBVN center consisting of a nitrogen antisite (NB) and an adjacent nitrogen vacancy (VN) in hexagonal boron nitride (h-BN) monolayer with different charge states. It is elucidated that the positively charged NBVN+1 center is stable in the p-type h-BN monolayer and the defect center possesses an S=1 triplet ground state and a spin-conserved excited state. Moreover, its spin coherence time is estimated to be 0.175ms at T=0K by using a mean-field approximation. These results indicate that the NBVN+1 center is a promising candidate for spin coherent manipulation and qubit operation.
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