相关论文: Density functional study of twisted graphene $L1_0…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
Van der Waals heterostuctures, made from stacks of two-dimensional materials, exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
Density functional theory has been used to study the adsorption of molecular H2 on a graphene layer. Different adsorption sites on top of atoms, bonds and the center of carbon hexagons have been considered and compared. We conclude that the…
Measuring the transport of electrons through a graphene sheet necessarily involves contacting it with metal electrodes. We study the adsorption of graphene on metal substrates using first-principles calculations at the level of density…
Graphene, a two-dimensional monolayer of sp2-bonded carbon atoms in a honeycomb lattice, possesses exceptional electronic, mechanical, and quantum properties, making it highly attractive for energy storage, spintronics, and…
Graphene is a single layer of carbon atoms arranged in a honeycomb lattice with remarkable mechanical and electrical properties. Regarded as the thinnest and narrowest conductive mesh, it has drastically different transmission behaviours…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals.…
The thriving area of synthetic carbon allotropes witnesses theoretic proposals and experimental syntheses of many new two-dimensional ultrathin structures, which are often achieved by careful arrangement of non-hexagon $\mathrm{sp^2}$…
Recently, holey graphene (HG) has successfully synthesized at atomic precision of hole size and shape. This shows interesting physical and chemical properties for energy and environmental applications. Shaping of the pores also transforms…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
We analyze and compare the structural, dynamical, and electronic properties of liquid water next to prototypical metals including Pt, graphite, and graphene. Our results are built on Born-Oppenheimer molecular dynamics (BOMD) generated…
Interface interactions in 2D vertically stacked heterostructures play an important role in optoe-lectronic applications, photodetectors based on graphene/InSe heterostructures had shown promising performance nowadays. However, nonlinear…
We propose the design of low strained and energetically favourable mono and bilayer graphene overlayer on anatase TiO$_2$ (001) surface and examined the electronic structure of the interface with the aid of first principle calculations. In…
The possibility to control the commensurability and distance between graphene layers separated by a dielectric spacer is considered by the example of a heterostructure consisting of double-layer graphene separated by atomic layers of argon.…
Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…