Related papers: Localized state and charge transfer in nitrogen-do…
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 widely studied for various applications due to its outstanding electrical and mechanical properties. However, its potential in thermoelectric applications has been limited by a low Seebeck coefficient and high thermal…
A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…
It is important to understand the electronic interaction between single-walled carbon nanotubes (SWNTs) and graphene in order to use them efficiently in multifunctional hybrid devices. Here we deposited SWNT bundles on graphene-covered…
Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…
We have investigated antidot lattices, which were prepared on exfoliated graphene single layers via electron-beam lithography and ion etching, by means of scanning Raman spectroscopy. The peak positions, peak widths and intensities of the…
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…
We show by first-principles calculations that p-doped graphane is a conventional superconductor with a critical temperature (Tc) above the boiling point of liquid nitrogen. The unique strength of the chemical bonds between carbon atoms and…
We study the transition from ballistic to diffusive and localized transport in graphene nanoribbons in the presence of binary disorder, which can be generated by chemical adsorbates or substitutional doping. We show that the interplay…
Using density functional theory (DFT), we study charge transfer between hexagonal boron nitride (h-BN) point defects and graphene in h-BN/graphene heterostructures for a range of intrinsic defects -- nitrogen vacancy, boron vacancy,…
Graphene has demonstrated great promise for future electronics technology as well as fundamental physics applications because of its linear energy-momentum dispersion relations which cross at the Dirac point. However, accessing the physics…
We have demonstrated that the island nucleation in the initial stage of epitaxial thin film growth can be tuned by substrate surface charge doping. This charge effect was investigated using spin density functional theory calculation in…
We have performed a density functional study of graphene adsorbed on Au(111) surface using both a local density approximation and a semiempirical van der Waals approach proposed by Grimme, known as the DFT-D2 method. Graphene physisorbed on…
Nitrogen doping of the carbon is an important method to improve the performance and durability of catalysts for proton exchange membrane fuel cells by platinum-nitrogen and carbon-nitrogen bonds. This study shows that p-phenyl groups and…
It is well known that impurities play a central role in the linear and nonlinear response of graphene at optical and terahertz frequencies. In this work, we calculate the bands and intraband dipole connection elements for nitrogen-doped…
Catalyst-free vertically aligned graphene nanoflakes possessing a large amount of high density edge planes were functionalized using nitrogen species in a low energy N+ ion bombardment process to achieve pyridinic, cyanide and nitrogen…
We explain the robust p-type doping observed for quasi-free standing graphene on hexagonal silicon carbide by the spontaneous polarization of the substrate. This mechanism is based on a bulk property of SiC, unavoidable for any hexagonal…
Experimental setups for charge transport measurements are typically not compatible with the ultra-high vacuum conditions for chemical doping, limiting the charge carrier density that can be investigated by transport methods. Field-effect…
Atherosclerotic disease develops when there is endothelial dysfunction, making low density lipoproteins (LDL) which are cholesterol carriers traveling in the blood, very likely to penetrate the endothelium layer triggering the formation of…
Density functional calculations are used to explain the charge transfer doping mechanism by which species physisorptively bonded to graphene can increase its free hole or electron density, without giving rise to defects, and thus maintain a…