Related papers: Two-dimensional Graphene Superlattice Made with Pa…
Geometry, whether on the atomic or nanoscale, is a key factor for the electronic band structure of materials. Some specific geometries give rise to novel and potentially useful electronic bands. For example, a honeycomb lattice leads to…
The electronic shell and supershell structure of triangular graphene quantum dots has been studied using density functional and tight-binding methods. The density functional calculations demonstrate that the electronic structure close to…
Control over the optical properties of atomically thin two-dimensional (2D) layers, including those of transition metal dichalcogenides (TMDs), is needed for future optoelectronic applications. Remarkable advances have been achieved through…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…
Viscous electron flow exhibits exotic signatures such as superballistic conduction. In order to observe hydrodynamics effects, a 2D device where the current flow is as inhomogeneous as possible is desirable. To this end, we build three…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
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…
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect…
A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for…
Since its discovery in 2004, graphene, a two-dimensional hexagonal carbon allotrope, has generated great interest and spurred research activity from materials science to particle physics and vice versa. In particular, graphene has been…
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…
Patterning graphene with a spatially-periodic potential provides a powerful means to modify its electronic properties. Dramatic effects have been demonstrated in twisted bilayers where coupling to the resulting moir\'e-superlattice yields…
Strain in two-dimensional (2D) materials has attracted particular attention owing to the remarkable modification of electronic and optical properties. However, emergent electromechanical phenomena and hidden mechanisms, such as…
Atoms deposited on two-dimensional (2D) electronic materials, such as graphene, can exhibit unconventional many-body correlations, not accessible in other settings. All of these are driven by van der Waals forces: between the atoms…
The ability to perform first-principles calculations of electronic and vibrational properties of two-dimensional heterostructures in a field-effect setup is crucial for the understanding and design of next-generation devices. We present…
The electronic transport properties of graphene-based superlattice structures are investigated. A graphene-based modulation-doped superlattice structure geometry is proposed and consist of periodically arranged alternate layers:…
Two-dimensional quantum materials offer a robust platform for investigating the emergence of symmetry-broken ordered phases owing to the high tuneability of their electronic properties. For instance, the ability to create new electronic…
Graphyne (GY) and graphdiyne (GDY)-based materials represent an intriguing class of two-dimensional (2D) carbon-rich networks with tunable structures and properties surpassing those of graphene. However, the challenge of fabricating…