Structural and electronic properties of Ⅲ-Ⅴ bismuth compounds

摘要

We have performed ab initio self-consistent calculations based on the full potential linear augmented plane-wave method with the generalized gradient approximation to investigate the structural and the electronic properties of the less known bismuth Ⅲ-Ⅴ compounds: BBi, AlBi, GaBi, and InBi. Ground state parameters are computed and compared with available theoretical and experimental works. The zinc-blende phase is found to be the most stable for BBi, AlBi, and GaBi, while InBi prefers the tetragonal PbO structure. The relativistic contraction of the 6s orbital of Bi has strong effect on the band structure of Ⅲ-Bi compounds, which exhibits some features that differ considerably from those of typical Ⅲ-Ⅴ semiconductors. In particular, we found an inverted band gap, which reflects a semimetallic character of these systems. Their bonding nature is analyzed in terms of valence charge density transfer, showing three different natures of the bond. Besides, the calculated valence charge density for BBi shows an anomalous behavior characterized by a charge transfer toward the cation B atom, while the others Ⅲ-Bi behave as the typical Ⅲ-Ⅴ compounds with a small charge transfer to the anion bismuth atom.