Related papers: Interplay of electron and phonon channels in the r…
The timescale of electronic cooling is an important parameter controlling the performance of devices based on quantum materials for optoelectronic, thermoelectric and thermal management applications. In most conventional materials, cooling…
We propose a thermoelectric cooling device based on an atomic-sized junction. Using first-principles approaches, we investigate the working conditions and the coefficient of performance (COP) of an atomic-scale electronic refrigerator where…
Radiative heat transfer (RHT) at the nanoscale can vastly exceed the far-field blackbody limit due to the tunneling of evanescent waves, a phenomenon traditionally described by fluctuational electrodynamics (FE). While FE has been…
Efficient electron-refrigeration based on a normal-metal/spin-filter/superconductor junction is proposed and demonstrated theoretically. The spin-filtering effect leads to values of the cooling power much higher than in conventional…
We consider optical spectroscopy of molecular junctions from the quantum transport perspective when radiation field is quantized and optical response of the system is simulated as photon flux. Using exact expressions for photon and…
We use the one-dimensional object-oriented particle-in-cell Monte Carlo collision code oopd1 to explore the charged particle densities, the electronegativity, the electron energy probability function (EEPF), and the electron heating…
Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
In this thesis we showed that Non-equilibrium Green's Function Perturbation Theory (NEGF) is really the overarching perturbative transport theory. This is shown in great detail by using NEGF as a starting point and developing in 3…
Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Electrical currents in low-dimensional quantum materials can drive electrons far from equilibrium, creating stark imbalance between electron and lattice temperatures. Yet, no existing methods enable simultaneous nanoscale mapping of both…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a short linear wire which is connected to para- and ferromagnetic electrodes. Molecule…
This study introduces the theory of a microcalorimeter based on phonon-blocked superconducting tunnel junctions, integrating on-chip electron cooling and boundary resistance phonon isolation to achieve exceptional energy resolution and…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
In this work we consider a current carrying molecular junction with both electron-phonon and electron-electron interactions taken into account. After performing Lang-Firsov transformation and considering Markov approximations in accordance…
Organic molecular materials are potential high-performance thermoelectric materials. Theoretical understanding of thermoelectric conversion in organic materials is essential for rational molecular design for efficient energy conversion…
Using the Eliashberg theory of superconductivity we have examined several properties of a model in which electrons are coupled only to rattling phonon modes represented by a sharp peak in the electron-phonon coupling function. Our choice of…