Broken-gap energy alignment in two-dimensional van der Waals heterostructures for multifunctional tunnel diodes

Abstract

Two-dimensional (2D) materials are promising platforms for future nanoelectronic technologies as they provide the building blocks for atomically thin devices, including switches, amplifiers, and oscillators. When 2D materials are layered on top of each other, forming van der Waals heterostructures (vdWHs), they can provide unique properties not possessed by the individual layers. Here we consider the vdWHs HfS₂/MoTe₂, HfS₂/WTe₂, 1T-HfS₂/WTe₂, TiS₂/WSe₂, TiS₂/ZnO, and TiSe₂/WTe₂ as potential Esaki (or tunnel) diodes that can be incorporated into electronic devices. In this work, the strongly constrained and appropriately normed (SCAN) meta-generalised-gradient approximation (meta-GGA) functional is employed for the structural properties, whereas the Heyd–Scuseria–Ernzerhof (HSE) functional is used for the electronic properties. We establish that the band alignments in these systems form broken-band heterojunctions. We show that the electronic properties of the systems can be effectively modulated by applying lateral strain or an external electric field. Importantly, we demonstrate that the band gap of the vdWHs can be widened by up to 0.65 eV by applying an electric force field of −1 to +1 eV Å⁻¹. This work demonstrates a set of 6 vdWHs with properties suitable for application as 2D Esaki tunnel diodes, 4 of which could be applied as multifunctional devices. These materials not only offer new device properties, but their small dimensions allow for the creation of ultrathin devices.