Two-dimensional TaS₂ as a contact material for MXene Sc₂CF₂ semiconductors: a first-principles study.

ABSTRACT: Metal-semiconductor heterojunctions are fundamental to modern electronics, serving as the key interface for charge transport and enabling diverse functionalities in electronic and optoelectronic devices. In this work, we computationally design the electrical contact architecture by vertically integrating two-dimensional TaS₂ and Sc₂CF₂ materials using first-principles predictions. The TaS₂/Sc₂CF₂ heterostructure is predicted to be energetically and thermally stable at room temperature and characterized by weak van der Waals interactions. Additionally, the integration of TaS₂ with Sc₂CF₂ enhances the mechanical rigidity of the heterostructure. More interestingly, the TaS₂/Sc_2</

SUBMITTER: Vu TV 

PROVIDER: S-EPMC12536630 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature