Silicene/ZnI₂ van der Waals heterostructure: tunable structural and electronic properties

Abstract

By utilizing ab initio density functional theory, the structural and electronic properties of novel silicene/ZnI2 heterobilayers (HBLs) were investigated. Constructing HBLs with ZnI2 in different stacking configurations leads to direct bandgap opening of silicene at K point, which ranges from 138.2 to 201.2 meV. By analyzing the projected density of states and charge density distribution, we found that the predicted HBLs conserve the electronic properties of silicene and ZnI2 can serve as a decent substrate. The tunability of electronic properties can be achieved by enforcing biaxial strain and by varying interlayer distance where bandgap can get as low as zero to as high as 318.8 meV and 290.7 meV, respectively depending on the stacking patterns. Maintenance of the remarkable features of silicene, high mobility of charge carriers, and fine-tuning of bandgap pave the way to construct new nanoelectronic devices using these novel silicene/ZnI2 HBLs.

Realization of controllable multifunctionality by interfacial engineering: the case of silicene/hBN van der Waals heterostructure

“…Recently, a flexible band gap, which depends upon interlayer spacing, is determined in the last vdWHS. Till now a tiny band gap is reported for different vdWHS of silicene [16,49,50] and different attempts are still being performed to explore it more deeply. Here we have slided the silicene over the hBN layer to induce a fresh set of features that were not initially present.…”

Thermal transport in monolayer zinc-sulfide: effects of length, temperature and vacancy defects

“…Although the first exfoliated 2D material grapheme [3] is viable for opto-and nano-electronic applications owing to its unusual TC ∼(3000-5000) W mK −1 at room temperature [4,5], the semimetallic behavior at the Dirac point impedes its appropriateness in technological applications [6]. Therefore, exploring novel nanostructured materials with outstanding TC as well as device applicable electronic bandgaps [7][8][9], is an important prerequisite to developing next-generation nano and optical devices. In this regard, Freeman et al [10] recently reported that once the sheet number of a variety of (0001)-aligned wurtzite (WZ) structures (for instance, ZnS, ZnO) becomes sufficiently small, the WZ materials turn into layered structures with an established hexagonal 2D graphene-like configuration [11,12] and demonstrate outstanding semiconducting properties.…”