Abstract
In this work, the electrical and magnetic properties of diamond crystals with defects of substituted silicon (SiC), vacancy (VC), Si-vacancy (SiV), and Si-divacancy (SiV2) complexes are investigated by first-principles calculations considering the spin and charge state. For the cases of VC, SiV, and SiV2, the typical spin-splitting related defect levels are presented in the bandgap, mainly stemming from the dangling bonds surrounding the vacancies. The magnetic moments appear for the cases of neutral (VC0 and SiV0) and negatively charged (VC−, SiV−, and SiV2−) defects, determined by the occupied spin states and defect configurations. It reveals that the charge state plays an important role in modulating the magnetic moments and energy splitting of defect levels in diamond. This work provides theoretical guidance for achieving a class of spin-related diamond semiconductor devices.
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