First-principles study of structural, elastic, thermodynamic, electronic and optical properties of cubic boron nitride and hexagonal boron nitride at high temperature and high pressure

Abstract

On the basis of the density functional theory of the first-principles, we employ the plane wave pseudopotential method and local density approximation to optimize the geometrical structure of cubic boron nitride and hexagonal boron nitride; then we study their mechanical properties, electronic structures and optical properties at zero temperature and zero pressure, and the thermodynamic properties at different temperatures and different pressures. By means of geometry optimization, we systematically investigate the elastic constant, bulk modulus, shear modulus, hardness and phonon spectrum for each of cubic boron nitride and hexagonal boron nitride. The results show that both cubic boron nitride and hexagonal boron nitride are structurally stable and brittle materials. Besides, cubic boron nitride is more stable than hexagonal boron nitride and it can be used as a superhard material. However, the thermal stability of hexagonal boron nitride is poor. The research results of electrical properties show that both cubic boron nitride and hexagonal boron nitride are indirect bandgap semiconductors, and the localization of cubic boron nitride is stronger than hexagonal boron nitride. The optical studies show that both cubic boron nitride and hexagonal boron nitride have good passivity to incident light. The c-BN is more sensitive to the incident light in high energy region. Last but not least, the thermodynamic properties of cubic boron nitride at high temperature and high pressure are also investigated. The relationships of thermodynamic expansivity, heat capacity, Debye temperature and Grüneisen parameter of c-BN with temperature and pressure are obtained. And the heat capacity of cubic boron nitride is found to be close to the Dulong-Petit limit at high temperatures. In this paper the relevant properties of cubic boron nitride and hexagonal boron nitride under high pressure are described theoretically, and a relatively reliable theoretical basis is provided for relevant experimental research.