相关论文: Efficient approach for simulating distorted materi…
Understanding lattice deformations is crucial in determining the properties of nanomaterials, which can become more prominent in future applications ranging from energy harvesting to electronic devices. However, it remains challenging to…
The challenge of synthesizing graphene nanoribbons (GNRs) with atomic precision is currently being pursued along a one-way road, based on the synthesis of adequate molecular precursors that react in predefined ways through self-assembly…
We report on various nanocarbons formed from a unique structural pattern containing two pentagons, three hexagons and two heptagons, resulting from local rearrange- ments around a divacancy in pristine graphene or nanotubes. This defect can…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
This work presents a multiscale and multiphysics framework to investigate the radiation-induced damage in nano-crystalline materials. The framework combines two methodologies, including molecular dynamics simulations with electronic effects…
The structural flexibility of low dimensional nanomaterials offers unique opportunities for studying the impact of strain on their physical properties and for developing innovative devices utilizing strain engineering. A key towards such…
We present the analytical solution of the wavefunction and energy dispersion of armchair graphene nanoribbons (GNRs) based on the tight-binding approximation. By imposing hard-wall boundary condition, we find that the wavevector in the…
We develop a perturbative approach for calculating, within the quasistatic approximation, the shift of surface resonances in response to a deformation of a dielectric volume. Our strategy is based on the conversion of the homogeneous system…
In this paper, gradient-based optimization methods are combined with finite-element modeling for improving electric devices. Geometric design parameters are considered by affine decomposition of the geometry or by the design element…
Nanometer-sized molecular structures exhibiting mechanical-like switching between discrete states are of great interest for their potential uses in nanotechnology and materials science. Designing such structures and understanding how they…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
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…
We present a quick and reliable method to cut 2D materials for creating 2D twisted heterostructures and devices. We demonstrate the effectiveness of using a tapered fibre scalped for cutting graphene. Electrical transport measurements show…
The low-energy spectrum of graphene nanoribbons with armchair edges (armchair nanoribbons) is described as the superposition of two non-equivalent Dirac points of graphene. In spite of the lack of well-separated two valley structures, the…
We propose a new paradigm of electronic devices based only on two electrodes separated by a gap, i.e. without any functional element bridging them. We use a tight-binding model to show that, depending on the type of material of the…
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…
Rotational misalignment or twisting of two mono-layers of graphene strongly influences its electronic properties. Structurally, twisting leads to large periodic supercell structures, which in turn can support intriguing strongly correlated…
The construction of atomically-precise carbon nanostructures holds promise for developing novel materials for scientific study and nanotechnology applications. Here we show that graphene origami is an efficient way to convert graphene into…
We show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…
Extended defects in crystals, such as dislocations, stacking faults and grain boundaries, play a crucial role in determining a wide variety of materials properties. Extended defects can also lead to novel electronic properties in…