First-principles calculations of cubic boron arsenide surfaces

Abstract

The properties of cubic boron arsenide (c-BAs) (100), (110), and (111) surfaces are investigated by performing first-principles calculations using the slab and Green's function surface models with different terminals. The (111) surface with As-termination is found to be the most stable structure among the studied surfaces, with its lowest surface energy (1.70–1.92 J m−2) and largest surface density (20.24 nm−2). The electronic affinity of these surfaces lie in the range 4.62–6.17 eV, which is higher than that of common semiconductor materials, such as silicon (4.05 eV) and germanium (4.13 eV), implying that the electrons at the bottom of the conduction band require more energy to escape. The surface states of the structures with As-termination in the surface band structures are generally more numerous and extended than those with B-termination. The absorption peak of the bulk c-BAs is located in the ultraviolet region, and the light absorption ranges of the surfaces are significantly extended compared with the bulk c-BAs, due to the surface states inside the bandgap.