| Summary: | The electronic and optical properties before and after Au decoration on (1 0 1¯ 4) surface of dolomite were investigated based on first principles calculations. The electronic structure analysis indicates that the band gap decreases from 4.25 eV (pristine) to 0.81 eV (1 Au decorated case), and the work functions increase from 2.41 eV to 3.53 eV. The density of states analysis revealed that the band gap decrease is mainly attributed to the Au 5d doping states in the forbidden band gap. Moreover, an additional peak located at 310 nm of polarization direction on E//c appears after Au decoration, resulting in the increased absorption intensity in the ultraviolet and visible range. By comparing the redox potential with that of different kinds of pollution gas, it can be found that the Au decorated dolomite might be a good photocatalyst for NO removal. The above results indicate that the Au decorated dolomite could be used in visible light photocatalysis or photovoltaic applications due to its semiconductor characteristics and suitable redox potentials.
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