Tunable electronic properties and related functional devices for ferroelectric In2Se3/MoSSe van der Waals heterostructures.

ABSTRACT

In recent years, two-dimensional (2D) materials have attracted increasing attraction in a number of scientific research fields. In particular, ferroelectric materials with reversible spontaneous electric polarization and Janus transition metal dichalcogenides (TMDs) with intrinsic dipoles exhibit novel properties for many practical applications. Here, the electronic properties of van der Waals (vdW) heterostructures consisting of In2Se3 and MoSSe were investigated based on a first-principles approach. It was demonstrated that four studied In2Se3/MoSSe heterostructures exhibited obvious band gap (E g) differences, ranging 0.13 to 0.90 eV for PBE (0.47 to 1.50 eV for HSE06) owing to the reversible spontaneous electric polarization of In2Se3 and different intrinsic dipole of MoSSe, and different band alignments of type-I or type-II could also be obtained. The energy bands of the four vdW heterostructures could be obviously regulated by varying degrees of vertical (horizontal) strain and vertical interface electric field, and the E g varied from zero to 1.27 eV. Then, M4-based mechanical switching devices and ferroelectric diodes were designed based on the significant strain and electric field function. These results provide one possible mechanism for how the polarization direction regulates the physical properties of the system due to the different charges on the two surfaces of the out-of-plane polarized ferroelectric material, which may lead to different proximity effects on the face of the material.