Effect of van der Waals interaction on the structural and cohesive properties of black phosphorus

Abstract

We investigated the structural and the binding properties of black phosphorus (black-P) by employing density functional theory (DFT) calculations in combination with various implementations of the van der Waals (vdW) interaction. Both the binding energy curve of the two isolated puckered layers and the equation of states of the bulk black-P suggest that the conventional generalized gradient approximation (GGA) functional is incapable of describing the interlayer vdW interaction. From the comparison of the seven different vdW implementations, the appropriate vdW schemes in describing layer-structured black-P are found to be either the Grimme's dispersion correction (DFT-D2) or the optB86b vdW denisty-functional approach.