Anti-Ferromagnetic Semiconductor in Porous Boron Nitride (B6N6) sheet: First-Principles Investigation

Abstract This paper reports a new B 6 N 6 sheet using first-principles calculations based on density functional theory (DFT). The B 6 N 6 sheet prefers antiferromagnetic ground state with a direct band gap of 1.41 eV. The magnetic moment is mainly derived from N atoms as a result of the added impurities in the B 6 N 6 sheet. The B 6 N 6 sheet is found to be dynamically and mechanically stable. The calculated cohesive (5.6 eV) and formation (0.325 eV) energies per atom indicate that B 6 N 6 sheet holds promise for experimental synthesis. The B 6 N 6 sheet exhibits sizable magnetic anisotropy energy (MAE) of 17 μ e V per unit formula with an out-of-plane easy axis magnetization direction. Based on the mean-filed approximation, a Neel temperature ( T N ) of 97 K for B 6 N 6 sheet has been predicted. These findings show that B 6 N 6 sheet holds a promise for future spintronics device applications.