posted on 2023-11-16, 14:08authored byKati Asikainen, Matti Alatalo, Marko Huttula, Assa Aravindh Sasikala Devi
Two-dimensional (2D)
heterostructures reveal novel physicochemical
phenomena at different length scales that are highly desirable for
technological applications. We present a comprehensive density functional
theory study of van der Waals (vdW) heterostructures constructed by
stacking 2D TiO2 and 2D MoSSe monolayers to form the TiO2–MoSSe heterojunction. The heterostructure formation
is found to be exothermic, indicating stability. We find that by varying
the atomic species at the interfaces, the electronic structure can
be considerably altered due to the differences in charge transfer
arising from the inherent electronegativity of the atoms. We demonstrate
that the heterostructures possess a type II or type III band alignment,
depending on the atomic termination of MoSSe at the interface. The
observed charge transfer occurs from MoSSe to TiO2. Our
results suggest that the Janus interface enables the tuning of electronic
properties, providing an understanding of the possible applications
of the TiO2–MoSSe heterostructure.