相关论文: Stone-Wales Defects in Silicene: Formation, Stabil…
Stone-Wales (SW) defects are favorably existed in graphenelike materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and…
Crystalline two-dimensional (2D) materials such as graphene possess unique physical properties absent in their bulk form, enabling many novel device applications. Yet, little is known about their amorphous counterparts, which can be…
Using density functional theory and non-equilibrium Greens function technique, we performed theoretical investigations on the structural and transport properties of zigzag silicene nanoribbons with Stone-Wales defect. The calculated…
Understanding the reactivity of carbon surfaces is crucial for the development of advanced functional materials. In this study, we systematically investigate the reactivity of graphene surfaces with the Stone-Wales (SW) defect using Density…
Topological defects in ultrathin layers are often formed during synthesis and processing, thereby, strongly influencing their electronic properties . In this paper, we investigate the role of Stone-Wales (SW) defects in modifying the…
A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calculations. Stone-Wales graphene consists of well-arranged…
The available synthesized silicene-like structures have been only realized on metallic substrates which are very different from the standalone buckled silicene, e.g. the Dirac cone of silicene is destroyed due to lattice distortion and the…
Stone-Wales (SW) defects, analogous to dislocations in crystals, play an important role in mechanical behavior of $sp^2$-bonded carbon based materials. Here, we show using first-principles calculations that a marked anisotropy in the…
Silicene, a counterpart of graphene, has achieved rapid development due to its exotic electronic properties and excellent compatibility with the mature silicon-based semiconductor technology. Its low room-temperature mobility of about 100…
Dynamics of the buckled Stone-Wales defect in graphene is studied by means of computer simulation. Thermally activated switching between two degenerate sine-wave-like configurations of the defect is traced in real time. Transition…
Density functional theory is applied to study the mechanism of the Stone-Wales defect formation in pure and nitrogen-doped dodecahedral C$_{20}$ fullerenes. The molecular structures of initial and defected cages as well as transition states…
The buckled structure of silicene leads to the possibility of new kinds of line defects that separate regions with reversed buckled phases. In the present work we show that these new grain boundaries have very low formation energies, one…
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations.…
It has been shown that the two different orientations of Stone-Wales (SW) defects, i.e. longitudinal and circumferential SW defects, on carbon nanotubes (CNTs) result in two different electronic structures. Based on density functional…
Defects are inevitably present in materials and always can affect their properties. Here, first-principles calculations are performed to systematically study the stability, structural and electronic properties of ten kinds of point defects…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…