Strain-induced semiconductor to metal transition in few-layer black phosphorus from first principles

Electronic structures of few-layer black phosphorus (BP) with biaxial strain are investigated by using methods based on density functional theory. The compressive strain can result in a semiconductor–metal transition (SMT) for few-layer BP, whereas the tensile strain only affects the band gaps. The critical compressive strain for the SMT is larger in the thinner 2D BP. The band structures and charge densities are calculated in order to provide imperative understanding on SMT. With the compressive strain, the energy of conduction bands moves down, which is induced by the structural change and is essential reason of SMT.