Adjusting the electronic properties and contact types of graphene/F-diamane-like C₄F₂ van der Waals heterostructure: a first principles study.

ABSTRACT: Motivated by the successful exfoliation of two-dimensional F-diamane-like C₄F₂ monolayer and the superior properties of graphene-based vdW heterostructures, in this work, we perform a first principles study to investigate the atomic structure, electronic properties and contact types of the graphene/F-diamane-like C₄F₂ heterostructure. The graphene/C₄F₂ vdW heterostructure is structurally stable at room temperature. In the ground state, the graphene/C₄F₂ heterostructure forms n-type Schottky contact with a Schottky barrier height of 0.46/1.03 eV given by PBE/HSE06. The formation of the graphene/C₄F₂ heterostructure tends to decrease in the band gap of the semiconducting C₄

SUBMITTER: Do TN 

PROVIDER: S-EPMC9044009 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature