Analysis of the magnetic and optical properties of (Fe, V)-co-doped 3C–SiC using first-principles calculations

The electronic structure and the magnetic and optical properties of a 3C–SiC system co-doped with Fe and V were systematically investigated by first-principles calculations. The origin and formation mechanism of the system's magnetism were elucidated by our analyzing the density of states of each electron orbital and calculating the magnetic moments contributed by each element. The most stable doped structure was determined by our calculating the formation energy of the system at ten different doping sites. The (5, 7) doping configuration demonstrated the greatest system stability and was used to calculate the electron spin density and optical properties. Our results showed that the co-doped 3C–SiC system exhibits better optical absorption throughout the infrared and visible regions, indicating that co-doping with Fe and V is an effective approach to improve the properties of 3C–SiC materials. We found that doping introduces magnetism to the system, generates spin polarization, and increases electrical conductivity. Furthermore, the co-doped system combines the electrical properties of semiconductors and the magnetic properties of magnets, providing a promising avenue for developing new semiconductor technology and electronic devices.