Tuning the Electronic Properties of Two-Dimensional Lepidocrocite Titanium Dioxide-Based Heterojunctions.

ABSTRACT: 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 Mo

SUBMITTER: Asikainen K 

PROVIDER: S-EPMC10688046 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature