Related papers: Stacking sequence dependence of electronic propert…
Twistronic heterostructures have recently emerged as a new class of quantum electronic materials with properties determined by the twist angle between the adjacent two-dimensional materials. Here we study moir\'e superlattice minibands in…
Recent transport experiments have demonstrated that the rhombohedral stacking trilayer graphene is an insulator with an intrinsic gap of 6meV and the Bernal stacking trilayer one is a metal. We propose a Hubbard model with a moderate $U$…
We present an \textit{ab initio} study based on density-functional theory of first- and second-order Raman spectra of graphene-based materials with different stacking arrangements and numbers of layers. Going from monolayer and bilayer…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…
In this paper, we analytically investigate the electronic structure of Bernal stacking (AB stacking) graphene evolving from monolayer (a zero-gap semiconductor with a linear Dirac-like spectrum around the Fermi energy) to multi-layer…
Bilayer graphene field-effect transistors (BLG-FETs), unlike conventional semiconductors, are greatly sensitive to potential fluctuations due to the charged impurities in high-k gate stacks since the potential difference between two layers…
Electron-electron interactions play an important role in graphene and related systems and can induce exotic quantum states, especially in a stacked bilayer with a small twist angle. For bilayer graphene where the two layers are twisted by a…
A dramatic difference between the vertical thermal conductance response of homogeneous and heterogeneous graphene/h-BN interfaces to external mechanical perturbations, is predicted. Homogeneous graphene and h-BN interfaces exhibit strong…
Using He, Ne, Ar, Kr, and Xe atoms as a model system, it is demonstrated that graphene nanobubbles on flat substrates are multistable systems. A nanobubble can adopt multiple stable stationary states, each characterized by the number of…
We have studied boron nitride monolayer and bilayer band structures. For bilayers, the ground state energies of the different five stackings are computed using DFT in order to determine the most stable configuration. Also, the interlayer…
Two monolayers of graphene twisted by a small `magic' angle exhibit nearly flat bands leading to correlated electronic states and superconductivity, whose precise nature including possible broken symmetries, remain under debate. Here we…
We study the electronic structure of multilayer graphene using a $\pi$-orbital continuum model with nearest-neighbor intralayer and interlayer tunneling. Using degenerate state perturbation theory, we show that the low-energy electronic…
Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and few-layer configurations of graphene have been realized and…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…
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…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
We investigate a nanoscale dielectric capacitor model consisting of two-dimensional, hexagonal h-BN layers placed between two commensurate and metallic graphene layers using self-consistent field density functional theory. The separation of…