Theoretical Study on a Stable Structure and Hydrogen Adsorption of Hexagonal Boron Phosphide based on Density Functional Theory

Abstract

A stable structure of hexagonal boron phosphide (BP) is theoretically studied using density functional theory and compared with that of hexagonal boron nitride (BN). In the case of BN, the stable structure is planar and the electron density of N is much higher than that of B, while in the case of BP, the stable structure is nonplanar and the electric charge is small. In the case of BP, the energy level of the lowest unoccupied molecular orbital (LUMO) is very low. Hydrogen adsorption on the boron and phosphine of BP is very exothermic. Stabilization is larger on boron than on phosphine. The second hydrogen adsorption is more exothermic than the first hydrogen adsorption. A nonplanar stable structure and high reactivity are considered to make hexagonal BP unstable.