Lattice Dynamics of Black Phosphorus. I. Valence Force Field Model

Abstract

Calculation of the lattice dynamical properties of black phosphorus, which is a narrow-gap covalent semiconductor with a layered structure, based on the valence force field model is presented. The results obtained are in good agreement with the experiments, except for infrared active optical modes. The results are discussed in connection with the crystal structure and the chemical-bonding nature of black phosphorus.