We employed the first-principles calculations to investigate F, Cl and H's passivation effects for Cu2ZnSnS4(102)/WZ-ZnO (110) interface, in which the interface states mainly originate from Sn atoms. The interface states peaks can be reduced more or less by introducing F, Cl and H around Sn atom. H and F have a more efficient passivation effect than Cl atoms. The charge density difference and Bader atomic charge analysis suggests that F, Cl and H can get part of the electrons leading to interface states and that the interface states can be passivated by F, Cl or H atoms. (C) 2016 Elsevier B.V. All rights reserved.