Enhanced visible light photocatalytic activity for the hybrid MoS2/anatase TiO2(0 0 1) nanocomposite: A first-principles study

First-principles calculations based on density functional theory were carried out to investigate the electronic and optical properties of the hybrid MoS2/anatase TiO2(0 0 1) nanocomposite. The influence of MoS2 hybridization on energy gap, interfacial charge transfer, and visible light response of the MoS2/TiO2(0 0 1) complex was analyzed. The hybridization of MoS2 showed an obvious red shift in the optical absorption edge and an enhanced absorption in the visible and UV light region. The efficient photosensitization of MoS2 and the stable interface between MoS2 and TiO2(0 0 1) slab could facilitate the electrons transferred from MoS2 to TiO2(0 0 1) slab, resulting in the enhanced visible light response.