Half-metallic ferromagnetism induced by TM-TM atom pair co-doping in 2D hexagonal boron nitride monolayer: A first principle study

The wide band gap of graphitic 2D hexagonal boron nitride nanosheets (h-BNNS) has recently been extensively studied to engineer for next generation electronic devices. Here, we report a systematic theoretical investigation of the structural, electronics and magnetic properties for the vacancy defected and transition metal (TM) pair codoped h-BNNSs. All of our calculations have been performed based on spin polarized first-principles calculation using density functional theory. We have investigated the structural stability of h-BNNSs monolayer due to TMTM pair co-doping and describe their interesting magneto-electronic properties as evident from the spin polarized projected density of state. Although, pristine h-BNNS is a nonmagnetic insulator, our investigation shows that the addition of transition metal pair induced interesting magnetic ground state. The interaction of selective TM atom pairs transferred the h-BNNS from a spin non-polarized to spin polarized half-metal and semiconductor demonstrating an effective strategy to tune magneto-electronic properties of h-BNNS.