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Register a new userTuning the electronic structure of {alpha}-antimonene monolayer through interface engineering
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The interfacial charge transfer from the substrate may influence the electronic structure of the epitaxial van der Waals (vdW) monolayers and thus their further technological applications. For instance, the freestanding Sb monolayer in puckered honeycomb phase ({alpha}-antimonene), the structural analog of black phosphorene, was predicted to be a semiconductor, but the epitaxial one behaves as a gapless semimetal when grown on the Td-WTe2 substrate. Here, we demonstrate that interface engineering can be applied to tune the interfacial charge transfer and thus the electron band of epitaxial monolayer. As a result, the nearly freestanding (semiconducting) {alpha}-antimonene monolayer with a band gap of ~170 meV was successfully obtained on the SnSe substrate. Furthermore, a semiconductor-semimetal crossover is observed in the bilayer {alpha}-antimonene. This study paves the way towards modifying the electron structure in two-dimensional vdW materials through interface engineering.
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Van der Waals heterostructures have recently been identified as providing many opportunities to create new two-dimensional materials, and in particular to produce materials with topologically interesting states. Here we show that it is possible to create such heterostructures with multiple topological phases in a single nanoscale island. We discuss their growth within the framework of diffusion-limited aggregation, the formation of moire patterns due to the differing crystallographies of the materials comprising the heterostructure, and the potential to engineer both the electronic structure as well as local variations of topological order. In particular we show that it is possible to build islands which include both the hexagonal $beta$- and rectangular $alpha$-forms of antimonene, on top of the topological insulator $alpha$-bismuthene. This is the first experimental realisation of $alpha$-antimonene, and we show that it is a topologically non-trivial material in the quantum spin Hall class.
The electronic transport through Au-(Cu$_{2}$O)$_n$-Au junctions is investigated using first-principles calculations and the nonequilibrium Greens function method. The effect of varying the thickness (i.e., $n$) is studied as well as that of point defects and anion substitution. For all Cu$_{2}$O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu$_{2}$O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.
We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In the absence of hybridization between surface TiO$_2$ and graphene states, dipolar fluctuations govern the minor charge transfer across the interface. As a result, both the substrate and the overlayer retain their pristine electronic structure. The interface with the monolayer graphene retains its gapless linear band dispersion irrespective of the induced epitaxial strain. The potential gradient opens up a few meV bandgap in the case of Bernal stacking and strengthens the interpenetration of the Dirac cones in the case of hexagonal stacking of the bilayer graphene. The difference between the macroscopic average potential of the TiO$_2$ and graphene layer(s) in the heterostructure lies in the range 3 to 3.13 eV, which is very close to the TiO$_2$ bandgap ($sim$ 3.2 eV). Therefore, the proposed heterostructure will exhibit enhanced photo-induced charge transfer and the graphene component will serve as a visible light sensitizer.
The atomic structure at the interface between a two-dimensional (2D) and a three-dimensional (3D) material influences properties such as contact resistance, photo-response, and high-frequency performance. Moire engineering has yet to be explored for tailoring this 2D/3D interface, despite its success in enabling correlated physics at 2D/2D twisted van der Waals interfaces. Using epitaxially aligned MoS$_2$ /Au{111} as a model system, we apply a geometric convolution technique and four-dimensional scanning transmission electron microscopy (4D STEM) to show that the 3D nature of the Au structure generates two coexisting moire periods (18 Angstroms and 32 Angstroms) at the 2D/3D interface that are otherwise hidden in conventional electron microscopy imaging. We show, via ab initio electronic structure calculations, that charge density is modulated with the longer of these moire periods, illustrating the potential for (opto-)electronic modulation via moire engineering at the 2D/3D interface.
Si dangling bonds without H termination at the interface of quasi-free standing monolayer graphene (QFMLG) are known scattering centers that can severely affect carrier mobility. In this report, we study the atomic and electronic structure of Si dangling bonds in QFMLG using low-temperature scanning tunneling microscopy/spectroscopy (STM/STS), atomic force microscopy (AFM), and density functional theory (DFT) calculations. Two types of defects with different contrast were observed on a flat terrace by STM and AFM. Their STM contrast varies with bias voltage. In STS, they showed characteristic peaks at different energies, 1.1 and 1.4 eV. Comparison with DFT calculations indicates that they correspond to clusters of 3 and 4 Si dangling bonds, respectively. The relevance of these results for the optimization of graphene synthesis is discussed.
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