Electrostatic Modulation and Mechanism of the Electronic Properties of Monolayer MoS₂ via Ferroelectric BiAlO₃(0001) Polar Surfaces.

ABSTRACT: In the present work, first-principles density functional theory calculations were carried out to explore the intrinsic interface coupling and electrostatic modulation as well as the effect of ferroelectric polarization reversal in the MoS₂/BiAlO₃(0001) [MoS₂/BAO(0001)] hybrid system. In addition to the interaction mechanism of the large ionic-van der Waals (vdW) coupling, our results indicate that the electronic properties of monolayer MoS₂ on the BAO(0001) polar surface can be effectively modulated by reversing the ferroelectric polarization and/or engineering the domain structures of the substrate. Due to the unusual charge transfer between the MoS₂ overlayer and the down-polarized ferroelectric BAO(0001) substrate, in the final analysis, the physical mechanism determining the interfacial charge transfer in the MoS₂/BAO(0001) hybrid system is attributed to the specific band alignment between the clean BAO(0001) surface and the freestanding monolayer MoS₂. Furthermore, our study predicts that MoS₂-based ferroelectric field-effect transistors and various types of seamless p-i, n-i, p-n, p⁺-p, and n⁺-n homojunctions possessing an extremely steep built-in electric field can be fabricated by reversing the ferroelectric polarization and/or patterning the domain structure of the BAO(0001) substrate.

SUBMITTER: Yuan J 

PROVIDER: S-EPMC8515565 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature