Related papers: Sculpting the band gap: a computational approach

Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…

A simple model based on the divide and conquer rule and tight-binding (TB) approximation is employed for studying the role of finite size effect on the electronic properties of elongated graphene nanoribbon (GNR) heterojunctions. In our…

We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…

We investigate electronic transport in lithographically patterned graphene ribbon structures where the lateral confinement of charge carriers creates an energy gap near the charge neutrality point. Individual graphene layers are contacted…

In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…

Graphene has many advantageous properties, but its lack of an electronic band gap makes this two dimensional material impractical for many nanoelectronic applications, for example field effect transistors. This problem can be circumvented…

The modulation of band gap in the two-dimensional carbon materials is of impor- tance for their applications as electronic devices. By first-principles calculations, we propose a model to control the band gap size of {\gamma}-graphyne. The…

It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…

We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we…

We show that the assumption of a nontrivial zero band gap for a graphene sheet within an effective relativistic field theoretical model description of interacting Dirac electrons on the surface of graphene describes the experimental band…

We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…

Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…

Armchair graphene nanoribbons are a highly promising class of semiconductors for all-carbon nanocircuitry. Here, we present a new perspective on their electronic structure from simple model Hamiltonians and $\textit{ab initio}$…

Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…

In this paper, we numerically study the bound electron states induced by long range Coulomb impurity in gapped graphene and the quasi-bound states in supercritical region based on the lattice model. We present a detailed comparison between…

A non-perturbative relativistic tight-binding (TB) approximation method applicable to crystalline material immersed in a magnetic field was developed in 2015. To apply this method to any material in the magnetic field, the electronic…

We introduce a Gaussian approximation potential (GAP) for atomistic simulations of liquid and amorphous elemental carbon. Based on a machine-learning representation of the density-functional theory (DFT) potential-energy surface, such…

Probing techniques with spatial resolution have the potential to lead to a better understanding of the microscopic physical processes and to novel routes for manipulating nanostructures. We present scanning-gate images of a graphene quantum…

Here we present a flexible strategy to realize robust nanomaterials exhibiting valence electronic structures whose fundamental physics is described by the SSH-Hamiltonian. These solid-state materials are realized using atomically precise…

The electronic structure, when restricted to the d-band approximation, is a computational model that is both efficient and useful for describing transition metals. In the absence of considering delocalized sp-states, this approximation…