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We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…
The magnetic properties of graphene-related materials and in particular the spin-polarised edge states predicted for pristine graphene nanoribbons (GNRs) with certain edge geometries have received much attention recently due to a range of…
The impact of decorated dislocations on the effective thermal conductivity of GaN is investigated by means of equilibrium molecular dynamics simulations via the Green-Kubo approach. The formation of "nanowires" by a few atoms of In in the…
The ultimate surface exposure provided by graphene monolayer makes it the ideal sensor platform but also exposes its intrinsic properties to any environmental perturbations. In this work, we demonstrate that the charge carrier density of…
Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…
In this paper, the effect of B and N doping on the phonon induced thermal conductivity of graphene has been investigated. This study is important when one has to evaluate the usefulness of electronic properties of B and N doped graphene. We…
A continuum model to study the influence of dislocations on the electronic properties of condensed matter systems is described and analyzed. The model is based on a geometrical formalism that associates a density of dislocations with the…
Graphene with high carrier mobility \mu\ is required both for graphene-based electronic devices and for the investigation of the fundamental properties of graphene's Dirac fermions. It is largely accepted that the mobility-limiting factor…
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find…
Controlling the metal-insulator transition in graphene-based material is a crucial topic as it directly impacts its potential applications. Inspired by recent experiments, we study the effects of doping and bond disorder on metal-insulator…
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…
Graphitic nitrogen-doped graphene is an excellent platform to study scattering processes of massless Dirac fermions by charged impurities, in which high mobility can be preserved due to the absence of lattice defects through direct…
We present an ab initio study on the structural and electronic distortions of modified graphene by creation of vacancies, inclusion of boron atoms, and the coexistence of both, by means of thermodynamics and band structure calculations. In…
We distinguish three mechanisms of doping graphene. Density functional theory is used to show that electronegative molecule like F4-TCNQ and electropositive metals like K dope graphene p- and n-type respectively. These dopants are expected…
Dislocations are a central concept in materials science, which dictate the plastic deformation and damage evolution in materials. Layered materials such as graphite admit two general types of interlayer dislocations: basal and prismatic…
We explore the effects of metal contacts on the operation and scalability of 2D Graphene Field-Effect-Transistors (GFETs) using detailed numerical device simulations based on the non-equilibrium Green's function formalism self-consistently…
The generalized stacking fault (GSF) energy surfaces have received considerable attention due to their close relation to the mechanical properties of solids. We present a detailed study of the GSF energy surfaces of silicon within the…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
The tunability of the dielectric properties induced by the substrate driven interactions (SDI) and the exchange field (M) due to the ferro-magnetic impurities in graphene monolayer on transition metal dichalcogenide (TMDC) (viz., XY2 , X =…
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…