The effect of Co on the electronic and magnetic properties of InAs graphene-like: a DFT study

Abstract

In this paper, we perform first-principles calculations of substituting Cobalt impurity into Indium Arsenide (InAs) graphene-like, and investigate the electronic, magnetic and optical properties of the resulting compound compared to the pure InAs graphene-like. The calculations are executed using the full-potential augmented plane wave method in the framework of the density-functional theory using the computational Wien2k. Looking into the band structure and density of states diagrams in the electronic discussion, it is found that the energy gap is reduced with doping Cobalt into InAs graphene-like. Moreover, in magnetic analysis, we conclude that by substituting Indium atoms with Cobalt, the InAs nano-sheets are transformed from non-magnetic semiconductors to semi-metals with a magnetic moment of about 4µB due to a strong spin–orbit effect between the electrons and the nuclei of Co atoms. This compound reaches a 100% spin polarization and turns to a half-metal which can have lots of applications in spintronics industry.