Tunable Structural, Electronic, and Optical Properties of Layered Two-Dimensional C2N and MoS2 van der Waals Heterostructure as Photovoltaic Material

The nitrogenated porous two-dimensional (2D) material C2N has been successfully synthesized using a simple wet-chemical reaction, which provides a high-performance way to produce such 2D materials with novel electronic and optical properties. In this work, density functional theory (DFT) calculations were performed to investigate the structural, electronic, and optical properties of the layered C2N/MoS2 van der Waals (vdW) heterojunction. The C2N/MoS, heterojunction was found to have a direct band gap of 1.30 eV and to present the typical type-II heterojunction feature, facilitating the effective separation of photogenerated electrons and holes. The calculated band alignment and enhanced optical absorption suggest that the C2N/MoS2 heterojunction should exhibit good light-harvesting properties. The vertical strain can effectively tune the electronic properties and optical absorption of the C2N/MoS2 heterojunction by changing the interaction between the p(z) orbital of C2N and the d(z)(2) orbital of MoS2. The moderate band gap, well-separated photogenerated electrons and holes, and enhanced visible-light absorption indicate that the C2N/MoS2 heterojunction is a potential photovoltaic structure for solar energy.