相关论文: Electronic Properties and Interlayer Interactions …

Two-dimensional (2D) antimony, so-called antimonene, can form antimonene oxide when exposed to air. We present different types of single- and few-layer antimony oxide structures, based on density functional theory (DFT) calculations.…

Antimonene has attracted much attention for its high carrier mobility and suitable band gap for electronic, optoelectronic, and even spintronic devices. To tailor its properties for such applications, strain engineering may be adopted.…

Antimonene -- a single layer of antimony atoms -- and its few layer forms are among the latest additions to the 2D mono-elemental materials family. Numerous predictions and experimental evidence of its remarkable properties including…

Using mechanical exfoliation combined with a controlled double step transfer procedure we demonstrate that single layers of antimony can be readily produced. These flakes are not significantly contaminated upon exposure to ambient…

Using density functional theory, we investigate the electronic structure of the alpha phase of an antimony monolayer in its isolated form and in contact to the (111) surface of gold. We demonstrate that the isolated single-layer actually…

Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…

We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…

The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…

The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench' approach. The atomic and electronic structure of the…

We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…

Two-dimensional materials exhibit a variety of mechanical instabilities accompanied by spontaneous symmetry breaking. Here we develop a continuum description of the buckling instability of antimonene sheets. Regions of oppositely directed…

Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…

In this work, we investigate the mechanical and electronic properties of monolayer antimonene in its most stable beta-phase using first-principles calculations. The upper region of its valence band is found to solely consist of lone pair…

In this work, the electrical properties of bilayer Antimonene with different stacking orders are studied. Density functional theory with van der Waals (vdW) correction is used to investigate the electrical performances. Two configurations…

Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…

Group-V elemental monolayers including phosphorene are emerging as promising 2D materials with semiconducting electronic properties. Here, we present the results of first principles calculations on stability, mechanical and electronic…

We study the structure and melting of a classical bilayer system of dipoles, in a setup where the dipoles are oriented perpendicular to the planes of the layers and the density of dipoles is the same in each layer. Due to the anisotropic…

According to electronic structure theory, bilayer graphene is expected to have anomalous electronic properties when it has long-period moir\'e patterns produced by small misalignments between its individual layer honeycomb lattices. We have…

The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…