Electronic and magnetic properties of substitutionally Fe-, Co-, and Ni-doped BC3 honeycomb structure

Abstract

First-principles calculations have been performed to investigate the electronic and magnetic properties of BC3 honeycomb structure (2D BC3) substitutionally doped with Fe, Co, and Ni. 2D BC3 is a semiconductor with a mediate bandgap. When substituting for B, the Fe, Co, and Ni impurity atoms exhibit distinct electronic and magnetic behavior. Substitution of Fe for B transforms 2D BC3 into a magnetic semiconductor with only localized bands of minority-spin in the bandgap. The system doped with Co is a nonmagnetic semiconductor. The doping of Ni introduces electrons into the conduction bands of 2D BC3 and thus leads to a semiconductor-metal transition. The substitutions of Fe, Co, and Ni for C maintain the semiconducting nature of 2D BC3 with only Co presenting a localized magnetic moment. The rich electronic and magnetic properties of 2D BC3 with substitutional doping of 3d transition metal atoms suggest potential applications of the system in electronic and spintronic devices.