Related papers: Finite-bias electronic transport of molecules in w…
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled…
Nanofluidic transport is ubiquitous in natural systems from extra-cellular communication in biology to geological phenomena, and promotes the emergence of new technologies such as energy harvesting and water desalination. While experimental…
In this work, we simulate the expected device performance and the scaling perspectives of Carbon nanotube Field Effect Transistors (CNT-FETs), with doped source and drain extensions. The simulations are based on the self-consistent solution…
Electronic transport properties of carbon nanotubes are studied theoretically in the presence of external electric field E(t) by using the Boltzmann's transport with constant relaxation time. An analytical expression for the current…
The transport properties of a CNT capacitively coupled to a molecule vibrating along one of its librational modes are studied and its transport properties analyzed in the presence of an STM tip. We evaluate the linear charge and thermal…
A vertical partial gate carbon nanotube (CNT) field-effect transistor (FET), which is amenable to the vertical CNT growth process and offers the potential for a parallel CNT array channel, is simulated using a self-consistent atomistic…
Graphene is an attractive electrode material to contact nanostructures down to the molecular scale since it can be gated electrostatically. Gating can be used to control the doping and the energy level alignment in the nanojunction, thereby…
The electronic properties of multi-wall carbon nanotubes (MWNTs) have attracted much attention because they could lead to nano-sized electronic devices. Using chemical vapor deposition (CVD), MWNTs are produced in large quantities at a low…
We develop a general approach to calculations of the electron spectrum of metallic multi-wall carbon nanotubes (MWNT) with arbitrary number of coaxial layers. It is based on the model with singular attractive potential of equidistant…
We use DFT to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes. The five molecules considered (NO2, NH2, H, COOH, OH) lead to similar scattering of the electrons. The adsorption of a single molecule…
We report evidence for high temperature superconductivity in three dimensional networks of boron doped, ultrathin carbon nanotubes (CNTs) grown inside the ~5 Angstrom channels of ZSM-5 zeolite. Confinement stabilizes (2,1) CNTs that are…
We investigate transport properties of molecular junctions under two types of bias--a short time pulse or an AC bias--by combining a solution for the Green functions in the time domain with electronic structure information coming from ab…
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and…
There is a long-standing question about the molecular configuration of interfacial water molecules in the proximity of solid surfaces, particularly carbon atoms which play a crucial role in electrochemistry and biology. In this study, the…
The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNTs) is investigated by an incremental density-fitting local coupled cluster treatment with single and double…
Transport of water through ion-exchange membranes is of importance both for electrodialysis (ED) and reverse electrodialysis (RED). In this work, we extend our previous theory [J. Membrane Sci., 510, (2016) 370-381] and include water…
We characterize the electrokinetic flow due to the transport of electrolytes embedded in nanochannels of varying cross-section with inhomogeneous slip on their walls, modeled as an effective slip length on the channel wall. We show that,…
The integration of the coupling effects of intrinsic wettability and surface charge in a nanochannel can cause non-intuitive behavior in the electrokinetic energy conversion processes. We demonstrate that in a nanofluidic device the energy…
We present a mechanism to improve the conductivity of carbon nanotube (CNT) networks by improving the conductance between CNTs of different chirality. We argue generally that a weak perturbation can greatly improve the inter-tube…
We have calculated the effects of structural distortions of armchair carbon nanotubes on their electrical transport properties. We found that the bending of the nanotubes decreases their transmission function in certain energy ranges and…