Study Of The Room-temperature Ferromagnetism Of Transiton Metal Doped 3C-SiC Based On First-principles Calculations

Dilute magnetic semiconductors(DMS)can be synthesized by introducing magnetism into semiconductors.DMS materials have great potential in the field of electronics and electrics due to their properties of both charge and spin.SiC,GaN,and ZnO are the third generation semiconductor,and they have a larger band gap,a higher drift velocity of saturated carrier,lower on-resistance in comparing with the traditional silicon-based semiconductor.This kind of semiconductors have been widely used in industry,and the research on doped modification of this kind of semiconductor is in line with the actual development of society and has important strategic significance.In this study,we have carried out systematic calculation for electronic structure and magnetic property of magnetic materials and non-magnetic materials doped SiC based DFT(density functional theory).The work of this study is as follow;1.We obtain the electronic structure by analyzing the calculations of SiC,and comparing with experimental result and that of calculation based other theory.2.The calculations of the intrinsic defects of silicon carbide show that the intrinsic carbon vacancy or silicon vacancy can not introduce magnetism in 3C-SiC.3.The calculations of silicon carbide doped with magnetic elements(Sc:Zn)indicate that the magnetic energies of Sc,V,Cr,and Mn doped SiC have been able to meet the criterion of room temperature ferromagnetism.4.For transition element and non-metal element codoped SiC,the calculation shows that codoped system has a lower formation energy comparing with corresponding single transition element in SiC.Moreover,Cr-N,Mn-N,Fe-N,Co-N,and Ni-N codoped systems have the higher magnetic energies comparing with corresponding single transition elements doped SiC.The highly consistent between the calculation results and experimental result ensures that the design of cordoped system in this paper is reasonable and feasible.