Abstract
Three types of BiF3 nanowires (NWs) with different sizes have been investigated via the first-principles calculaition. The stoichiometric NWs is found to be the most stable structure, while F-terminated NWs is the most unstable one. It is found that the surface electronic states strongly influence the band structure of BiF-terminated NWs and that of stoichiometric NWs, making their band gaps all essentially smaller than that of bulk BiF3. For F-terminated NWs, the reduction effect of band gap is weaker. The critical states of valence band maximum (VBM), conduction band minimum (CBM) and the bands near the Fermi level are found to be located on surface atoms in BiF-terminated NWs and stoichiometric NWs, which could enhance their photocatalytic activities, and with their high valence band edge positions and small band gaps this two types of BiF3 NWs are predicted to have better photocatalytic properties than bulk BiF3.
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