Related papers: Electronic Structures of N-doped Graphene with Nat…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…
Strongly coupling materials to cavity fields can affect their electronic properties altering the phases of matter. We study the monolayer graphene whose electrons are coupled to both left and right circularly polarized photons, and…
Controlled modulation of electronic band structure in two-dimensional (2D) materials via doping is crucial for devices fabrication. For instance doped graphene has been envisaged for various applications like sensors, super-capacitors,…
Heavily doping graphene by intercalation can raise its Fermi level near an extended van Hove singularity, potentially inducing correlated electronic phases. Intercalation also modifies the band structure: dopants may hybridize with carbon…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
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…
Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been…
Graphene is an excellent candidate for the next generation of electronic materials due to the strict two-dimensionality of its electronic structure as well as the extremely high carrier mobility. A prerequisite for the development of…
The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…
Two-dimensional (2D) materials have become a new territory for exploring novel properties and functionalities because of their superior tunability. The unprecedented tunability of 2D materials is also accompanied by many and equally great…
The direct growth of graphene on semiconducting or insulating substrates might help to overcome main drawbacks of metal-based synthesis, like metal-atom contaminations of graphene, transfer issues, etc. Here we present the growth of…
Spin-polarized first-principles calculations have been performed to tune the electronic and optical properties of graphene (G) and boron-nitride (BN) quantum dots (QDs) through molecular charge-transfer using Tetracyanoquinodimethane (TCNQ)…
Motivated by the technological relevance of S-doped few-layer graphene (FLG) in battery applications and in the oxygen reduction reaction, we systematically explore the effect of basal plane S-doping on the electronic properties of mono-,…
We present first-principles calculations of quantum transport in chemically doped graphene nanoribbons with a width of up to 4 nm. The presence of boron and nitrogen impurities is shown to yield resonant backscattering, whose features are…
By applying tight binding model, we investigate the electronic and transport properties of randomly distributed Stone-Wales (SW) defects on an armchair graphene nanoribbon (AGNR). We use four different functions, as distribution functions,…
While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…
Nickel-doped graphene has been synthesized from propylene on a Ni(111) surface and studied using scanning tunneling microscopy (STM) and density functional theory (DFT). It is established that nickel centers are formed during graphene…
Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…