Structure and energetics of low-index stoichiometric monoclinic clinobisvanite BiVO4 surfaces

Abstract

In the present work, density functional theory calculations were employed to study the surface properties of several low-index stoichiometric monoclinic clinobisvanite BiVO₄ surfaces. Their surface properties were systemically calculated and described in details, and the similarities and differences between these surfaces were compared and analyzed. Finally, on the basis of calculated surface energies, the equilibrium crystal shape of monoclinic clinobisvanite BiVO₄ was determined, and its average surface energy was estimated. The calculated results indicated that the dangling bond density of the bismuth atom determines not only the surface energy, but also the surface relaxation.