相关论文: Band gap engineering in graphene and hexagonal BN …
Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this letter, we report an ab…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
Pristine graphene is a semimetal and thus does not have a band gap. By making a nanometer scale periodic array of holes in the graphene sheet a band gap may form; the size of the gap is controllable by adjusting the parameters of the…
We examine the effect of a hexagonal boron nitride (hBN) substrate on electron transport through graphene nanojunctions just before gap formation. Junctions in vacuum and on hBN are formed using classical molecular dynamics to create…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
A graphene antidot lattice, created by a regular perforation of a graphene sheet, can exhibit a considerable band gap required by many electronics devices. However, deviations from perfect periodicity are always present in real experimental…
The band structures of strained graphene nanoribbons (GNRs) are examined by a tight binding Hamiltonian that is directly related to the type and strength of strains. Compared to the two-dimensional graphene whose band gap remains close to…
We report on the investigation of periodic superstructures in twisted bilayer graphene (tBLG) van-der-Waals heterostructures, where one of the graphene layers is aligned to hexagonal boron nitride (hBN). Our theoretical simulations reveal…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Motivated by the observation of polarization superlattices in twisted multilayers of hexagonal boron nitride ($h$-BN), we address the possibility of using these heterostructures for tailoring the properties of multilayer graphene by means…
Recent experimental findings and theoretical predictions suggest that nitrogen-doped CVD-grown graphene may give rise to electronic band gaps due to impurity distributions which favour segregation on a single sublattice. Here we demonstrate…
We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the…
Using full potential density functional calculations within local density approximation (LDA), we found strain tunable band gaps of two-dimensional (2D) hexagonal BN (h-BN) and AlN (h-AlN) by application of in-plane homogeneous biaxial…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
High mobility single and few-layer graphene sheets are in many ways attractive as nanoelectronic circuit hosts but lack energy gaps, which are essential to the operation of field-effect transistors. One of the methods used to create gaps in…
A simple model which combines tight-binding (TB) approximation with parameters derived from first principle calculations is developed for studying the influence of edge passivation and uniaxial strain on electron effective mass of armchair…
Since advanced Silicon-based device components are moderately chemically tunable, doped graphene has emerged as a promising candidate to replace this semiconducting material in flexible miniaturized electronic devices. Indeed, heteroatom…
A tight binding model is used to calculate the band structure of bilayer graphene in the presence of a potential difference between the layers that opens a gap $\Delta$ between the conduction and valence bands. In particular, a self…
The effect of an hexagonal boron nitride (hBN) layer close aligned with twisted bilayer graphene (TBG) is studied. At sufficiently low angles between twisted bilayer graphene and hBN, $\theta_{hBN} \lesssim 2^\circ$, the graphene electronic…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…