Electronic Structure and Optical Properties of LiBiO3 Doped with V, Nb, and Ta

The crystal structure, band structure, density of states, Mulliken charge, bond population and optical properties for LiBi1-xMxO3 (M = V, Nb, and Ta) were investigated using hybrid density functional theory. It was found that LiBiO3 doped with V, Nb, and Ta presented distinctly stronger covalent interactions in M-O (M=V, Nb, and Ta) than Bi-O, thus resulting in mild distortion of the structure and facilitating the separation of photogenerated carriers. Furthermore, the hybridizations of Bi-6s, M-d (M= V, Nb, and Ta) and O-2p widened the valence and conduction bands, which promoted transmission of photogenerated carriers in the band edge and thus caused better photocatalytic performance.