相关论文: Efficient approach for simulating distorted materi…

We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…

The exploration of quantum phenomena in complex materials such as moir\'e superlattices is limited by the O(N^3) scaling of conventional electronic structure methods. Here we introduce a high-performance tight-binding framework that reduces…

Spin-hosting graphene nanostructures are promising metal-free systems for elementary quantum spintronic devices. Conventionally, spins are protected from quenching by electronic bandgaps, which also hinder electronic access to their quantum…

Ever since the discovery of graphene and subsequent explosion of interest in single atom thick materials, studying their mechanical properties has been an active area of research. New length scales often necessitate a rethinking of physical…

Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…

Graphene nanoribbons (GNRs) make up an extremely interesting class of materials. On the one hand GNRs share many of the superlative properties of graphene, while on the other hand they display an exceptional degree of tunability of their…

Bottom-up assembled nanomaterials and nanostructures allow for the studies of rich and unprecedented quantum-related and mesoscopic transport phenomena. However, it can be difficult to quantify the correlations between the geometrical or…

The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…

The long spin-diffusion length, spin-lifetimes and excellent optical absorption coefficient of graphene provide an excellent platform for building opto-electronic devices as well as spin-based logic in a nanometer regime. In this study, by…

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…

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 lifting, peeling and exfoliation of physisorbed ribbons (or flakes) of 2D material such as graphene off a solid surface are common and important manoeuvres in nanoscience. The feature that makes this case peculiar is the structural…

The field of coherent electronics aims to advance electronic functionalities by utilizing quantum coherence. Here, we demonstrate a viable and versatile methodology for controlling electron dynamics optically in graphene nanoribbons. In…

An atomic force microscope is used to structure a film of multilayer graphene. The resistance of the sample was measured in-situ during nanomachining a narrow trench. We found a reversible behavior in the electrical resistance which we…

The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…

In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…

A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…

Down-scaling device dimensions to the nanometer range raises significant challenges to traditional device design, due to potential current leakage across nanoscale dimensions and the need to maintain reproducibility while dealing with…

The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…

Strain fold-like deformations on armchair graphene nanoribbons (AGNRs) can be properly engineered in experimental setups, and could lead to a new controlling tool for gaps and transport properties. Here, we analyze the electronic properties…