Ballistic transport and electrostatics in metallic carbon nanotubes

We calculate the current and electrostatic potential drop in metallic carbon nanotube wires self-consistently, by solving the Green's function and electrostatics equations in the ballistic case. About one tenth of the applied voltage drops across the bulk of a nanowire, independent of the lengths considered here. The remaining nine tenths of the bias drops near the contacts, thereby creating a non linear potential drop. The scaling of the electric field at the center of the nanotube with length (L) is faster than 1/L (roughly $1/L^{1.25-1.75}$). At room temperature, the low bias conductance of large diameter nanotubes is larger than $4e^2/h$ due to occupation of non crossing subbands. The physics of conductance evolution with bias due to the transmission Zener tunneling in non crossing subbands is discussed

Simulation of direct source-to-drain tunnelling using the density gradient formalism: Non-Equilibrium Greens Function calibration

Quantum mechanical confinement effects, gate, hand-to-hand and source-to-drain tunnelling will dramatically affect the characteristics of future generation nanometre scaled devices. It has been demonstrated already that first-order quantum corrections, which satisfactorily describe quantum confinement effects, can be introduced into efficient TCAD orientated drift-diffusion simulators using the density gradient approach. In this paper we refer to Non-Equilibrium Green's Function simulations in order to calibrate the density gradient formalism in respect of both confinement and source-to-drain tunnelling using different effective masses in directions normal and parallel to the conducting channel. We demonstrate that the density gradient formalism can describe accurately the current characteristics in sub 20 nm double gate MOSFETs

Analysis of band-gap formation in squashed arm-chair CNT

The electronic properties of squashed arm-chair carbon nanotubes are modeled using constraint free density functional tight binding molecular dynamics simulations. Independent from CNT diameter, squashing path can be divided into {\it three} regimes. In the first regime, the nanotube deforms with negligible force. In the second one, there is significantly more resistance to squashing with the force being $\sim 40-100$ nN/per CNT unit cell. In the last regime, the CNT looses its hexagonal structure resulting in force drop-off followed by substantial force enhancement upon squashing. We compute the change in band-gap as a function of squashing and our main results are: (i) A band-gap initially opens due to interaction between atoms at the top and bottom sides of CNT. The $\pi-$orbital approximation is successful in modeling the band-gap opening at this stage. (ii) In the second regime of squashing, large $\pi-\sigma$ interaction at the edges becomes important, which can lead to band-gap oscillation. (iii) Contrary to a common perception, nanotubes with broken mirror symmetry can have {\it zero} band-gap. (iv) All armchair nanotubes become metallic in the third regime of squashing. Finally, we discuss both differences and similarities obtained from the tight binding and density functional approaches.Comment: 16 pages and 6 figures, To appear in PR

Two-Dimensional Quantum Model of a Nanotransistor

A mathematical model, and software to implement the model, have been devised to enable numerical simulation of the transport of electric charge in, and the resulting electrical performance characteristics of, a nanotransistor [in particular, a metal oxide/semiconductor field-effect transistor (MOSFET) having a channel length of the order of tens of nanometers] in which the overall device geometry, including the doping profiles and the injection of charge from the source, gate, and drain contacts, are approximated as being two-dimensional. The model and software constitute a computational framework for quantitatively exploring such device-physics issues as those of source-drain and gate leakage currents, drain-induced barrier lowering, and threshold voltage shift due to quantization. The model and software can also be used as means of studying the accuracy of quantum corrections to other semiclassical models

Two Dimensional Quantum Mechanical Modeling of Nanotransistors

Quantization in the inversion layer and phase coherent transport are anticipated to have significant impact on device performance in 'ballistic' nanoscale transistors. While the role of some quantum effects have been analyzed qualitatively using simple one dimensional ballistic models, two dimensional (2D) quantum mechanical simulation is important for quantitative results. In this paper, we present a framework for 2D quantum mechanical simulation of a nanotransistor / Metal Oxide Field Effect Transistor (MOSFET). This framework consists of the non equilibrium Green's function equations solved self-consistently with Poisson's equation. Solution of this set of equations is computationally intensive. An efficient algorithm to calculate the quantum mechanical 2D electron density has been developed. The method presented is comprehensive in that treatment includes the three open boundary conditions, where the narrow channel region opens into physically broad source, drain and gate regions. Results are presented for (i) drain current versus drain and gate voltages, (ii) comparison to results from Medici, and (iii) gate tunneling current, using 2D potential profiles. Methods to reduce the gate leakage current are also discussed based on simulation results.Comment: 12 figures. Journal of Applied Physics (to appear

The inequality of charge and spin diffusion coefficients

Since spin and charge are both carried by electrons (or holes) in a solid, it is natural to assume that charge and spin diffusion coefficients will be the same. Drift-diffusion models of spin transport typically assume so. Here, we show analytically that the two diffusion coefficients can be vastly different in quantum wires. Although we do not consider quantum wells or bulk systems, it is likely that the two coefficients will be different in those systems as well. Thus, it is important to distinguish between them in transportmodels, particularly those applied to quantum wire based devices

Electronic transport through carbon nanotubes -- effects of structural deformation and tube chirality

Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.Comment: To appear in Physical Review Letter

Theory and simulation of quantum photovoltaic devices based on the non-equilibrium Green's function formalism

This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known aspects of the fundamental NEGF theory for a system of interacting electrons, photons and phonons with relevance for the simulation of optoelectronic devices and introduces at the same time new approaches to the theoretical description of the elementary processes of photovoltaic device operation, such as photogeneration via coherent excitonic absorption, phonon-mediated indirect optical transitions or non-radiative recombination via defect states. While the description of the theoretical framework is kept as general as possible, two specific prototypical quantum photovoltaic devices, a single quantum well photodiode and a silicon-oxide based superlattice absorber, are used to illustrated the kind of unique insight that numerical simulations based on the theory are able to provide.Comment: 20 pages, 10 figures; invited review pape

Heat conductance is strongly anisotropic for pristine silicon nanowires

We compute atomistically the heat conductance for ultra-thin pristine silicon nanowires (SiNWs) with diameters ranging from 1 to 5 nm. The room temperature thermal conductance is found to be highly anisotropic: wires oriented along the direction have 50-75% larger conductance than wires oriented along the and directions. We show that the anisotropies can be qualitatively understood and reproduced from the bulk phonon band structure. Ab initio density functional theory (DFT) is used to study the thinnest wires, but becomes computationally prohibitive for larger diameters, where we instead use the Tersoff empirical potential model (TEP). For the smallest wires, the thermal conductances obtained from DFT- and TEP calculations agree within 10%. The presented results could be relevant for future phonon-engineering of nanowire devices.Comment: 7 pages, 5 figure