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

• Published in: Computational materials science Vol. 134; pp. 84 - 92
• Main Authors: Chen, Xiaowei, Zhou, Changjie, Zhao, Wei, He, Hongsheng, Li, Renquan, Zou, Weidong
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.06.2017
• Subjects: Band structure; Density functional theory; Li/Mg-ion batteries; Photocatalysts; Band structure; Li/Mg-ion batteries; Density functional theory; Photocatalysts
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2017.03.030

[Display omitted] •C3N4 and MoS2 monolayer form a heterostructure with type I band alignment.•Hybrid C3N4-MoS2 match band edge requirement for overall photo-splitting of water.•Hybrid C3N4-MoS2 increases the Li/Mg binding energies and electron conductivity. 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.