Spin and charge state dependent electrical and magnetic properties of diamond with defects of vacancy and substituted silicon by first-principles calculation
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2019-04-29 |
| Journal | Applied Physics Letters |
| Authors | Dongchao Qiu, Zhaolong Sun, Nan Gao, Hongdong Li |
| Institutions | State Key Laboratory of Superhard Materials, University of Science and Technology Liaoning |
| Citations | 8 |
Abstract
Section titled āAbstractāIn 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 (VCā, SiVā, and SiV2ā) 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.