▎ 摘　　要

We have carried out first-principles calculations to study surface properties of BiF3 (111) surface. Calculated surface energies indicate that BiF3 (111) surface with F termination (BiF3 (111)-F) is more stable than BiF3 (111) surface with Bi termination (BiF3 (111)-Bi). Three typical adsorption sites for Al on the BiF3 (111)-F surface, such as top site, bridge site and hollow site, were investigated. Average formation energies per Al adatom indicate Al adsorption sites are all thermodynamically stable and the top site is the most favorable site of Al adsorption. Besides, we have further searched the possibility of promoting adsorption behavior for graphene nanosheet (GNS) on the BiF3 (111)-F surface via replacing surface Al atoms. Calculated results suggest that Al doping can enhance the binding of GNS with BiF3 (111)-F surface by strong hybridization among F 2p, Al 3p and C 2p orbits. Moreover, GNS coating can also improve the conductivity of BiF3 (111)-F surface. (C) 2016 Elsevier B.V. All rights reserved.