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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.
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 cr
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 de
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 absenc
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
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 dang