MXene Manipulating\nthe Electronic and Photoelectric\nProperties of a Fullerene-Layered Heterojunction

An in-depth study of the substrate effect is crucial\nfor optimizing\nand designing the performance of two-dimensional (2D) materials in\npractical applications. Fullerene monolayers (FMs), a new pure carbon\nsystem successfully prepared recently, have prompted renewed interest\nin the question of whether FMs might be exploited to create carbon-based\nfunctional materials with improved performance. Here, the electronic\nstructure of a MXene-supported FM was investigated by first-principles\ncalculations. Various band offset types, including types I, II, and\nIII, exist in the FM/M<sub>2</sub>X heterostructures, which are determined\nby the energy level arrangement of individual layers. Interestingly,\nstrain also plays an important role in the band offset of the FM/M<sub>2</sub>X heterostructures. From the selection of a specific substrate\nand introduction of proper strain in the substrate, the desired band\nstructure can be obtained. Our results offer profound physical insights\ninto the mechanism of electronic structure tuning of FM by substrates.