Interface Effects on the Electronic and Optical Properties of Graphitic Carbon Nitride (g-C3N4)/SnS2: First-Principles Studies

Heterojunctions have received much interest as a way to improve semiconductors' electrical and optical properties. The impact of the interface on the electrical and optical properties of g-C₃N₄/SnS₂ was explored using first-principles calculations in this study. The results show that, at the hetero-interface, a conventional type-II band forms, resulting in a lower band gap than that in the g-C₃N₄ and SnS₂ monolayers. When there is no high barrier height, the averaged microscopic and averaged macroscopic potentials can be used to accomplish efficient carrier transformation. Furthermore, the polarization direction affects the absorption spectra. All of these discoveries have significant implications for the development of g-C₃N₄-based optoelectronics.