Van der Waals heterostructure of phosphorene and hexagonal boron nitride: First-principles modeling

Zhang Peng, Wang Jing, Duan Xiang-Mei^†,

Band structures (upper panel) and atomic structures of P/BN (lower panel) for (a) equilibrium configuration; (b) δ_x = 0.5 Å; δ_y = 0.0 Å; (c) δ_x = −0.5 Å, δ_y = −0.5 Å; and (d) δ_x = 1.0 Å, δ_y = 0.0 Å. The red dashed lines are drawn as a guide with respect to the equilibrium configuration in panel (a).