Related papers: A theoretical model for single molecule incoherent…
GaN defect based quantum emitters have recently gained attention as promising single photon sources for quantum information applications. However, dephasing processes, manifested as photoluminescence (PL) linewidth broadening, pose a…
In this paper, we present a mode space method for atomistic non-equilibrium Green's function simulations of armchair graphene nanoribbon FETs that includes electron-phonon scattering. With reference to both conventional and tunnel FET…
Electron-phonon coupling often dominates the electron spectral functions and carrier transport properties. However, studies of this effect in real materials have largely relied on perturbative one-shot methods due to the lack of a…
We present a comprehensive theoretical investigation of gas sensing in monolayer hexagonal boron nitride (h-BN) based field-effect transistors (FET) using the non-equilibrium Green function formalism and Landauer-B\"{u}ttiker approach.…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
Electron spin resonance (ESR) spectroscopy in scanning tunneling microscopy (STM) has enabled probing the electronic structure of single magnetic atoms and molecules on surfaces with unprecedented energy resolution, as well as demonstrating…
We perform spectroscopy on the hyperfine splitting of $^{85}$Rb atoms trapped in far-off-resonance optical traps. The existence of a spatially dependent shift in the energy levels is shown to induce an inherent dephasing effect, which…
A quantitative theory is developed, which accounts for heating artifacts in three-pulse photon echo (3PE) experiments. The heat diffusion equation is solved and the average value of the temperature in the focal volume of the laser is…
A formalism for incorporating electron-phonon scattering into the nonequilibrium Green's function (NEGF) framework that is applicable to planar MOSFETs is presented. Restructuring the NEGF equations in terms of approximate summation of…
We propose inelastic electron tunneling spectroscopy scanning tunneling microscopy (IETS-STM) as a means of exciting and observing intrinsic localized modes (breathers) in a macromolecule. As a demonstration, inelastic tunneling features of…
We propose cotunneling as the microscopic mechanism that makes possible inelastic electron spectroscopy of magnetic atoms in surfaces for a wide range of systems, including single magnetic adatoms, molecules and molecular stacks. We…
A central open question in chiral-induced spin selectivity (CISS) is whether weak electron-phonon coupling in a helical molecular junction can generate a sizable spin polarization in two-terminal transport without invoking additional strong…
We study the influence of inelastic processes on shot noise and the Fano factor for a one-dimensional double-barrier structure, where resonant tunneling takes place between two terminals. Most studies to date have found, by means of various…
Single Particle Tracking (SPT) is a powerful class of tools for analyzing the dynamics of individual biological macromolecules moving inside living cells. The acquired data is typically in the form of a sequence of camera images that are…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
We report equilibrium and non-equilibrium conductance of terphenyl molecules with different anchoring groups including sulfur and nitrogen atom. The corresponding molecules are terphenyl-dithiols(TPDT) and diamino-terphenyl(DATP). The…
It is often intriguing experimentally to take stock of how conformational changes in the device configuration may impact the overall charge transport behavior of single-molecule junctions. Based on the allied approach of density functional…
Due to high surface to volume ratio and tunable band gap, 2 Dimensional (2D) layered materials such as MoS2, is good candidate for gas sensing applications. This research mainly focuses on variation of Density of States (DOS) of MoS2…