The application provides a
transition metal atom and C vacancy co-doped 3C-SiC composite model and a modification method, which mainly comprises the following contents: constructing a 3C-SiC
supercell; performing geometric optimization on the 3C-SiC
supercell to obtain a 3C-SiC
supercell with the lowest total
internal energy of atoms; performing
transition metal atom
doping to obtain a
transition metal atom doped 3C-SiC supercell; obtaining an optimized transition
metal atom doped 3C-SiC supercell; removing any C atom nearest neighbor to the transition
metal atom in the optimized transition
metal atom doped 3C-SiC supercell to form a C vacancy, thereby obtaining a C vacancy and transition metal atom co-doped 3C-SiC composite model, and then performing geometric optimization on the obtained C vacancy and transition metal atom co-doped 3C-SiC composite model to obtain an optimized C vacancy and transition metal atom co-doped 3C-SiC composite model; compared with a traditional 3C-SiC-based diluted
magnetic semiconductor, the
magnetic moment of the 3C-SiC-based diluted
magnetic semiconductor doped with a vacancy is obviously improved, the
spin polarization of surrounding atoms is strengthened, and the 3C-SiC-based diluted
magnetic semiconductor doped with a vacancy can be used for spin electronic devices.