posted on 2023-11-16, 21:07authored bySon-Tung Nguyen, Cuong Q. Nguyen, Nguyen N. Hieu, Huynh V. Phuc, Chuong V. Nguyen
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.