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Carrier transport in nanodevices plays a crucial role in determining their functionality. In the post-Moore era, the behavior of carriers near surface or interface domains the function of the whole devices. However, the femtosecond dynamics…
Semiconductor nanostructures hold great promise for high-efficiency waste heat recovery exploiting thermoelectric energy conversion, a technological breakthrough that could significantly contribute to providing environmentally friendly…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…
In percolating networks of mixed metallic and semiconducting CNTs, there is a tradeoff between high on-current (dense networks) and high on/off ratio (sparse networks in which the metallic CNT fraction is not percolating). Experiments on…
The Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and…
We use a recent scaling analysis of the quasielastic electron scattering data from $^{12}$C to predict the quasielastic charge-changing neutrino scattering cross sections within an uncertainty band. We use a scaling function extracted from…
The electron transport through the nanotube junctions which connect the different metallic nanotubes by a pair of a pentagonal defect and a heptagonal defect is investigated by Landauer's formula and the effective mass approximation. From…
In this work we present an ab-initio study of electronic properties of 1 dimensional (1D) core-shell nanostructures made of MS2 (MoS2, WS2) or BN armchair nanotube encapsulated carbon nanotubes (CNT). With local density approximation (LDA)…
We propose a model for partially ballistic MOSFETs and for channel backscattering that is alternative to the well known Lundstrom model and is more accurate from the point of view of the actual energy distribution of carriers. The key point…
Common models describing magnetotransport properties of periodically modulated two--dimensional systems often either directly start from a semiclassical approach or give results well conceivable within the semiclassical framework. Recently,…
We explore ballistic regime quantum transport characteristics of oxide-embedded crossing and kinked silicon nanowires (NWs) within a large-scale empirical pseudopotential electronic structure framework, coupled to the Kubo-Greenwood…
Transport properties play a crucial role in defining materials as insulators, metals, or superconductors. A fundamental parameter in this regard is the Drude weight, which quantify the ballistic transport of charge carriers. In this work,…
We present a three-dimensional simulation study of silicon nanowire double quantum dots (DQDs) with leads at T = 2 K, which extends beyond traditional effective mass or quasi-1D and quasi-2D approaches typically applied to bulk or planar…
In this thesis we study electron transport through magnetic nanocontacts and nanowires with ab initio quantum transport calculations. The aim is to gain a thorough understanding of the interplay between electrical conduction and magnetism…
As the conventional silicon metal-oxide-semiconductor field-effect transistor (MOSFET) approaches its scaling limits; many novel device structures are being extensively explored. Among them, the silicon nanowire transistor (SNWT) has…
Generalized-ensemble simulations enable the study of complex adsorption scenarios of a coarse-grained model polymer near an attractive nanostring, representing an ultrathin nanowire. We perform canonical and microcanonical statistical…
Using the adaptive time-dependent density matrix renormalization group method, we numerically study the spin dynamics and transport in one-dimensional spin-1/2 systems at zero temperature. Instead of computing transport coefficients from…
Electron transport characteristics through molecular wires are studied by using the Green's function formalism. Parametric calculations are performed based on the tight-binding model to investigate the transport properties through the…
We present an effective medium theory based on density functional theory that is implemented in VASP using the PAW method with a plane wave basis set. The transmission coefficient is derived through three complementary approaches: the…