Related papers: Silicene Beyond Mono-layers - Different Stacking C…
MXene-based heterostructures have received considerable interest owing to their unique properties. Herein, we examine various heterostructures of a prototypical MXene and graphene using density functional theory. We find that the adhesion…
The evolution of electronic structure of graphene nanoribbons (GNRs) as a function of the number of layers stacked together is investigated using \textit{ab initio} density functional theory (DFT) including interlayer van der Waals…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
Using highly efficient GPU-based simulations of the tight-binding Bogoliubov-de Gennes equations we solve self-consistently for the pair correlation in rhombohedral (ABC) and Bernal (ABA) multilayer graphene by considering a finite…
Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…
The ABC-stacked N-layer-graphene family of two-dimensional electron systems is described at low energies by two remarkably flat bands with Bloch states that have strongly momentum-dependent phase differences between carbon pi-orbital…
First-principles calculation has been performed to investigate the stability and electronic properties of double-layer graphene heterostructure (DLGH). In this system, two graphene layers are separated by hexagonal boron-nitride (h-BN)…
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…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
Trilayer graphene {(TLG)} consists of three layers of graphene arranged in a particular stacking order. In the case of ABC-ABA-ABC stacking, the layers are arranged in an A-B-C sequence, followed by an A-B-A sequence, and again an A-B-C…
Bernal stacked bilayer graphene subject to a superlattice potential can realize topological and stacked flat bands [1]. In the present work, we extend the study of a superlattice potential on graphene heterostructures to trilayer and…
We study the geometric and electronic structures of silicene monolayer using density functional theory based calculations. The electronic structures of silicene show that it is a semi-metal and the charge carriers in silicene behave like…
Pristine bilayer graphene behaves in some instances as an insulator with a transport gap of a few meV. This behaviour has been interpreted as the result of an intrinsic electronic instability induced by many-body correlations. Intriguingly,…
We study the electronic structure of multilayer graphenes with a mixture of Bernal and rhombohedral stacking and propose a general scheme to understand the electronic band structure of an arbitrary configuration. The system can be viewed as…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
The structure and electrical properties of a two-dimensional (2D) sheet of silicon on a graphene substrate are studied using first-principles calculations. A new corrugated rectangular structure of silicon is proposed to be the most…
A systematic review is made for the AA-, AB- and ABC-stacked graphites. The generalized tight-binding model, accompanied with the effective-mass approximation and the Kubo formula, is developed to investigate electronic and optical…
We present an analytical model to study the electronic properties, including full band structure, low energy dispersions around the Dirac point and density of states of the ABC-stacking $N$-layer graphene (ABCNLG). An ABCNLG can be…
Since the emergence of monolayer graphene as a promising two-dimensional material, many other monolayer and few-layer materials have been investigated extensively. An experimental study of few-layer Si2Te3 was recently reported, showing…