First-principles study of In and Mn dopants on the magnetic and optical properties of 4H–SiC

Abstract

By combining the GGA + U method, the magnetic and optical properties of (In, Mn) co-doped 4H–SiC and (In, 2Mn) co-doped 4H–SiC systems are calculated by first principles. The results show that the local magnetic moment of the (In, Mn) co-doped 4H–SiC system is 5.14 μB. And (In, 2Mn) co-doped 4H–SiC system can get the most stable ferromagnetic state, in which the energy difference △ EFM is 172.2 meV. The ferromagnetism of (In, 2Mn) co-doped 4H–SiC comes from the strong hybridization between the Si:2p orbitals, the C:2p orbitals and the Mn:3d orbitals near the dopant. In addition, the introduction of dopant atoms can reduce the band gap and improve conductivity. The doping system can weaken the maximum dielectric peak, thereby weakening the electromagnetic absorption ability of ϵ1(ω) in 4H–SiC. The doped system shows a red shift. And the doping system has lower transmittance in the infrared and visible regions. Our results show that doping 4H–SiC with In and Mn atoms is an effective method to modulate the magnetic and optical properties of 4H–SiC. Keywords: First principle, Magnetism, Optical properties, 4H–SiC.