Crystal plane selective adsorption and photogenerated carrier transfer between the SnS2 nanoparticles and AuNCs

We calculated the adsorption behaviors of Au clusters on different crystal planes of SnS2 via first principles methods. Due to the surface dangling bonds and surface atomic arrangements, the (101) plane shows lower formation energy (−5.29 eV) to Au clusters as compared to the (001) surface (−3.77 eV) of SnS2. This indicates the Au clusters prefer to stick on the (101) surface of SnS2, which is further confirmed by the experimental results. The calculated HOMO and LUMO reveal the excited electron transfer behavior between Au clusters and the (101) surface of SnS2. The photoluminescence spectra, photocurrent and photocatalytic experiments of AuNCs and SnS2 nanoparticles support the electron transfer mechanisms.