Tunable spin-polarized band gap in Si₂/NiI₂ vdW heterostructure.

ABSTRACT: Using density functional theory (DFT) calculations we investigate the structural and electronic properties of a heterogeneous van der Waals (vdW) structure consisting of silicene and NiI₂ single layers. We observe an interaction between the two layers with a net charge transfer from the ferromagnetic semiconductor NiI₂ to silicene, breaking the inversion symmetry of the silicene structure. However, the charges flow in opposite directions for the two spin channels, which leads to a vdW heterostructure with a spin-polarized band gap between the π and π* states. The band gap can be tuned by controlling the vertical distance between the layers. The features shown by this vdW heterostructure are new, and we believe that silicene on a NiI₂ layer can be used to co

SUBMITTER: Duarte de Vargas D 

PROVIDER: S-EPMC9050046 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature