Tunable Electronic Properties, Carrier Mobility, and Contact Characteristics in Type-II BSe/Sc 2 CF 2 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/Sc 2 CF 2 heterostructure using first-principles calculations. The BSe/Sc 2 CF 2 heterostructure is structurally and thermodynamically stable, indicating that it can be feasible for further experiments. The BSe/Sc 2 CF 2 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/Sc 2 CF 2 heterostructure leads to a reduced band gap compared to the individual BSe and Sc 2 CF 2 monolayers, leading to enhanced charge carrier mobility and light absorption. Additionally, the generation of the BSe/Sc 2 CF 2 heterostructure enhances the transport properties of the BSe and Sc 2 CF 2 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/Sc 2 CF 2 heterostructure. These findings shed light on the versatile nature of the BSe/Sc 2 CF 2 heterostructure and its potential for advanced nanoelectronic and optoelectronic devices.