MXene Manipulating the Electronic and Photoelectric Properties of a Fullerene-Layered Heterojunction

An in-depth study of the substrate effect is crucial for optimizing and designing the performance of two-dimensional (2D) materials in practical applications. Fullerene monolayers (FMs), a new pure carbon system successfully prepared recently, have prompted renewed interest in the question of whether FMs might be exploited to create carbon-based functional materials with improved performance. Here, the electronic structure of a MXene-supported FM was investigated by first-principles calculations. Various band offset types, including types I, II, and III, exist in the FM/M₂X heterostructures, which are determined by the energy level arrangement of individual layers. Interestingly, strain also plays an important role in the band offset of the FM/M₂X heterostructures. From the selection of a specific substrate and introduction of proper strain in the substrate, the desired band structure can be obtained. Our results offer profound physical insights into the mechanism of electronic structure tuning of FM by substrates.