Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc2CF2 Heterostructures toward Next-Generation Optoelectronic Devices

Conducting heterostructures have emerged as a promising strategy to enhance physical properties and unlock the potential application of such materials. Herein, we conduct and investigate the electronic and transport properties of the BSe/Sc2CF2 heterostructure using first-principles calculations. The BSe/Sc2CF2 heterostructure is structurally and thermodynamically stable, indicating that it can be feasible for further experiments. The BSe/Sc2CF2 heterostructure exhibits a semiconducting behavior with an indirect band gap and possesses type-II band alignment. This unique alignment promotes efficient charge separation, making it highly promising for device applications, including solar cells and photodetectors. Furthermore, type-II band alignment in the BSe/Sc2CF2 heterostructure leads to a reduced band gap compared to the individual BSe and Sc2CF2 monolayers, leading to enhanced charge carrier mobility and light absorption. Additionally, the generation of the BSe/Sc2CF2 heterostructure enhances the transport properties of the BSe and Sc2CF2 monolayers. The electric fields and strains can modify the electronic properties, thus expanding the potential application possibilities. Both the electric fields and strains can tune the band gap and lead to the type-II to type-I conversion in the BSe/Sc2CF2 heterostructure. These findings shed light on the versatile nature of the BSe/Sc2CF2 heterostructure and its potential for advanced nanoelectronic and optoelectronic devices. © 2023 American Chemical Society.