Related papers: Stacking-configuration-enriched essential properti…
We present a compositional and structural investigation of silicene, germanene, and stanene bilayers from first-principles. Due to the staggering of the individual layers, several stacking patterns are possible, most of which are not…
We carry out a computational study on the geometric and electronic properties of multi-layers of silicene in different stacking configurations using a state-of-art abinitio density functional theory based calculations. In this work we…
The generalized tight-binding model has been developed to thoroughly explore the essential electronic and optical properties of AB-bt bilayer silicene. They are greatly diversified by the buckled structure, stacking configuration,…
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…
In this study, we use first-principles calculations to investigate the stacking-dependent electronic properties of GaSe/GaTe van der Waals heterobilayers. By analyzing five representative stacking configurations--AA, AA$'$, A$'$C, A$'$B,…
The structural and electronic properties of twisted bilayer graphene are investigated from first principles and tight binding approach as a function of the twist angle (ranging from the first "magic" angle $\theta=1.08^\circ$ to…
This article reviews the theoretical and experimental work related to the electronic properties of bilayer graphene systems. Three types of bilayer stackings are discussed: the AA, AB, and twisted bilayer graphene. This review covers…
A theoretical framework, which is under the first-principles calculations, is developed to fully explore the dramatic changes of essential properties due to the silicon-atom chemical modifications on monolayer graphenes. For the…
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…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
The generalized tight-binding model is developed to investigate the rich and unique electronic properties of AB-bt (bottom-top) bilayer silicene under uniform perpendicular electric and magnetic fields. The first pair of conduction and…
Stacking-dependent magnetism in two-dimensional van der Waals materials offers an effective route for controlling magnetic order without chemical modification. Here, we present a combined first-principles and finite-temperature study of…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
The interplay of high-order Van Hove singularities and topology plays a central role in determining the nature of the electronic correlations governing the phase of a system with unique signatures characterising their presence. Layered van…
Layered quasi two dimensional systems have garnered huge interest both in the advancement of technology and in understanding emergent physics such as unconventional superconductivity, topological phases. In particular, the study of…
The electronic properties and optical excitations are investigated in the geometry- and field-modulated bilayer graphene systems, respectively, by using the tight-binding model and Kubo formula. The stacking symmetry of bilayer graphene can…
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…
Manipulating the interlayer twist angle is a powerful tool to tailor the properties of layered two-dimensional crystals. The twist angle has a determinant impact on these systems' atomistic structure and electronic properties. This includes…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Twisted graphene bilayers show a complex electronic structure, further modified by interaction effects. The main features can be obtained from effective models, which make use a few phenomenological parameters. We analyze the influence of…