Hybrid triazine-based graphitic carbon nitride and molybdenum disulfide bilayer with and without Li/Mg intercalation: Structural, electronic and optical properties

Abstract

The structural, electronic and optical properties of hybrid triazine-based graphitic carbon nitride (C3N4) and molybdenum disulfide (MoS2) without and with Li/Mg intercalation are investigated using hybrid density functional theory. Our calculations reveal that the C3N4 and MoS2 monolayer form a heterostructure with type I band alignment. The conduction and valence band offsets are 0.65 and 0.40eV, respectively. Although the band gap and optical absorption of hybrid C3N4-MoS2 exhibit similar features compared to that of MoS2 monolayer, the valence band maximum of C3N4 layer shifts to lower energy, leading to suitable band edges for overall photo-splitting of water. Compared to that of C3N4 and MoS2 monolayer, the hybrid C3N4-MoS2 increases the Li/Mg binding strength though orbitals hybridization as well as increases the electron conductivity.