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The quantum Hall effect is a remarkable manifestation of quantized transport in a two-dimensional electron gas. Given its technological relevance, it is important to understand its development in realistic nanoscale devices. In this work we…
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…
In order to achieve quantum interference of free electrons inside a solid, we have modified the geometry of the solid so that de Broglie waves interfere destructively inside the solid. Quantum interference of de Broglie waves leads to a…
We show that when a molecular junction is under an external bias, its properties can not be uniquely determined by the total electron density in the same manner as the density functional theory (DFT) for ground state (GS) properties. In…
When electrons are confined in two-dimensional (2D) materials, quantum mechanically enhanced transport phenomena, as exemplified by the quantum Hall effects (QHE), can be observed. Graphene, an isolated single atomic layer of graphite, is…
This overview will give a glimpse into chemical design principles for exploiting quantum interference (QI) effects in molecular-scale devices. Direct observation of room temperature QI in single-molecule junctions has stimulated growing…
We investigate charge transport in C$_{60}$-based single-molecule junctions with graphene electrodes employing a combination of density functional theory (DFT) electronic structure calculations and Landauer transport theory. In particular,…
Quasiparticle Interference (QPI) imaging is a powerful tool for the study of the low energy electronic structure of quantum materials. However, the measurement of QPI by scanning tunneling microscopy (STM) is restricted to surfaces and is…
The problem of electrostatic screening of a charged line by undoped or weakly doped graphene is treated beyond the linear-response theory. The induced electron density is found to be approximately doping independent, n(x)~(log x)^2/x^2, at…
We develop a finite-element technique that allows one to evaluate correction of the order of $G_Q$ to various transport characteristics of arbitrary nanostructures. Common examples of such corrections are weak localization effect on…
We study theoretically the effects of short-range electron-electron interactions on the electronic structure of graphene, in the presence of single substitutional impurities. Our computational approach is based on the $\pi$ orbital…
Electron transport properties through single conjugated molecules sandwiched between two non-superconducting electrodes are studied by the use of Green's function technique. Based on the tight-binding model, we do parametric calculations to…
We use the non-equilibrium Green's function formalism along with a self-consistent Hartree-Fock approximation to numerically study the effects of a single impurity and interactions between the electrons (with and without spin) on the…
Electron transport characteristics are investigated through some molecular chains attached to two non-superconducting electrodes by the use of Green's function method. Here we do parametric calculations based on the tight-binding…
The electron transport properties of a four-terminal molecular device are computed within the framework of density functional theory and non-equilibrium Keldysh theory. The additional two terminals lead to new properties, including a…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
The use of low-dimensional structures such as quantum wells, wires or dots in the absorbing regions of solar cells strongly affects the spectral response of the latter, the spectral properties being drastically modified by quantum…
The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…
Electronic conductance through a single molecule is sensitive towards its structural orientation between two electrodes, owing to the distribution of molecular orbitals and their coupling to the electrode levels, that are governed by…
Graphene quantum dots (GQDs) can exhibit a range of spectacular phenomena such as the Klein-tunneling-induced quasibound states1-6 and Berry-phase-tuned energy spectra7-15. According to previous studies, all these interesting quantum…