First-Principles Study of Metal Impurities in Silicon Carbide: Structural, Magnetic, and Electronic Properties

The configurations of 10 types metal-doped silicon carbide (SiC) systems were investigated by the first-principles calculations. dopants include eight 3d-series transition metal atoms, one semi-metal Ge atom, and other Al atom. For all SiC systems, steadiest doping sites are fixed at substituted Si site, while Ti-SiC system exhibits most potent binding activity. properties these new vary with atoms. SiC- Al-SiC convert to magnetic metals. Ti- Ge-SiC remain non-magnetic semiconductors, V-, Cr-, Mn-, Fe-, Co-, Zn-SiC turn into semiconductors moments related valence electron number dopants. Partial charge transfers from atoms adjacent C accompanied change in electron-emitting capacity systems. work function achieves minimum 3.439 eV Co-SiC system, just 71.6% original system. Our analysis indicates that energy is due complete bonding states between Ti magnetism evolution semiconducting attributed occupation mode hybridization orbitals nearby Fermi level, which determined coupling 3d orbital defect vacancy adjustable electronic provide a flexible method designing more suitable SiC-based spintronics field devices.