相关论文: Interplay Between Stacking Order and In-plane Stra…

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…

We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…

van der Waals (vdW) layered materials exhibit fruitful novel physical properties. The energy band of such materials depends strongly on their structures and a tremendous variation in their physical properties can be deduced from a tiny…

Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been…

Using an external electric field, one can modulate the bandgap of Bernal stacked bilayer graphene by breaking A-~B symmetry. We analyze strain effects on the bilayer graphene using the extended Huckel theory and find that reduced interlayer…

Experiments on bilayer graphene unveiled a fascinating realization of stacking disorder where triangular domains with well-defined Bernal stacking are delimited by a hexagonal network of strain solitons. Here we show by means of numerical…

The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to "anchor" the layers…

Antimony shows promise as a two-dimensional (2D) mono-elemental crystal, referred to as antimonene. When exposed to ambient conditions, antimonene layers react with oxygen, forming new crystal structures, leading significant changes in…

We investigate the energy bands, magnetism, and superconductivity of bilayer octagraphene with A-A stacking under a perpendicular electric field. A tight-binding model is used to analyze the band structure of the system. The doubling of the…

Antimonene is a novel two-dimensional (2D) semiconducting material of group V elements proposed in a recent literature [Zhang et al., Angew. Chem. Int. Ed. 54, 1-5 (2015)]. Using first-principles calculations, we demonstrated that the…

Interlayer rotation and stacking were recently demonstrated as effective strategies for tuning physical properties of various two-dimensional materials. The latter strategy was mostly realized in hetero-structures with continuously varied…

Phosphorene, a monolayer of black phosphorus, is promising for nanoelectronic applications not only because it is a natural p-type semiconductor but also it possesses a layer-number dependent direct bandgap (in the range of 0.3 eV~1.5 eV).…

Moir\'e engineering in two-dimensional van der Waals bilayer crystals has emerged as a flexible platform for controlling strongly correlated electron systems. The competition between valleys for the band extremum energy position in the…

Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…

We study the electronic properties of AA-stacked bilayer graphene in a transverse electric field. The strong on-site Coulomb repulsion stabilizes the antiferromagnetic order in such a system. The antiferromagnetic order is suppressed by the…

In this work, the structural, electrical, and optical properties of bilayer SiX (X= N, P, As, and Sb) are studied using density functional theory (DFT). Five different stacking orders are considered for every compound and their structural…

The introduction of 'twist' or relative rotation between two atomically thin van der Waals (vdW) membranes gives rise to periodic Moire potential, leading to a substantial altercation of the band structure of the planar assembly. While most…

Bilayer graphene (BLG) with a tunable bandgap appears interesting as an alternative to graphene for practical applications, thus its transport properties are being actively pursued. Using density functional theory and perturbation analysis,…

Strain, both naturally occurring and deliberately engineered, can have a considerable effect on the structural and electronic properties of 2D and layered materials. Uniaxial or biaxial heterostrain modifies the stacking arrangement of…

Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…