相关论文: Impact of Nitrogen Atom Clusters and Vacancy Defec…
We investigate electronic transport in the nitrogen-doped graphene containing different configurations of point defects: singly or doubly substituting N atoms and nitrogen-vacancy complexes. The results are numerically obtained using the…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
To understand the interaction between nitrogen dopants and native point defects in graphene, we have studied the energetic stability of N-doped graphene with vacancies and Stone-Wales (SW) defect by performing the density functional theory…
The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely…
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic structures of N-doped graphene with vacancies and…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…
Graphene has been studied in detail due to its mechanical, electrical, and thermal properties. It is well documented that the introduction of dopants or defects in the lattice can be used to tune material properties for a specific…
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…
Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of…
Graphene has vast promising applications on the nanoelectronics and spintronics because of its unique magnetic and electronic properties. Making use of an ab initio spin-polarized density functional theory, implemented by the method of…
Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…
Two-dimensional graphene exhibits many fascinating properties such as ballistic electronic conduction and quantum Hall effect at room temperature.1-4 Graphene doped electrochemically or through charge-transfer with electron-donor and…
Employing density-functional theory (DFT) calculations, the generalized-stacking-fault energy (GSFE) curves along two crystallographic slips, glide and shuffle, for both pristine graphene and impurity of boron (B) or nitrogen (N) doped…
A significant advance toward achieving practical applications of graphene as a two-dimensional material in nanoelectronics would be provided by successful synthesis of both n-type and p-type doped graphene. However reliable doping and a…
Ab-initio calculations have been performed to study the geometry and electronic structure of boron (B) and nitrogen (N) doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 2 % (one…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
In monolayer graphene, substitutional doping during growth can be used to alter its electronic properties. We used scanning tunneling microscopy (STM), Raman spectroscopy, x-ray spectroscopy, and first principles calculations to…
Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to…