Related papers: Interplay of electron and phonon channels in the r…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
A superconductor/normal metal/superconductor Josephson junction is a coherent electron system where the thermodynamic entropy depends on temperature and phase difference across the weak-link. Here, exploiting the phase-temperature…
Heat dissipation in current-carrying cryogenic nanostructures is problematic because the phonon density of states decreases strongly as energy decreases. We show that the Coulomb interaction can prove a valuable resource for carrier cooling…
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
Many complex crystals show a flattening or even increasing lattice thermal conductivity at high temperatures, which deviates from the traditional 1/T decay trend given by conventional phonon theory. In this work, we predict the thermal…
The electronic and thermoelectric properties of molecular junctions formed from iron and ruthenium metal-acetylide were studied using complementary experimental techniques and quantum chemical simulations. We performed physical…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
We present the detailed treatment of dissipative quantum transport in carbon nanotube field-effect transistors (CNTFETs) using the non-equilibrium Green's function formalism. The effect of phonon scattering on the device characteristics of…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
Refrigeration is an important enabler for quantum technology. The very low energy of the fundamental excitations typically utilized in quantum technology devices and systems requires temperature well below 1 K. Expensive cryostats are…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
New strategy is presented to optimize the performance of Thermoelectric (TE) coolers. This approach breaks optimizing TE coolers free from traditional methods of controlling temperature or engineering materials and the structural properties…
We examine the electronic heat transport phenomena in nanoscale junctions composed of organic molecules coupled to two metallic reservoirs of different temperatures. The electronic heat flux and its dynamical noise properties are calculated…
The wide band gap semiconductor \b{eta}-Ga2O3 shows promise for applications in high-power and high-temperature electronics. The phonons of \b{eta}-Ga2O3 play a crucial role in determining its important material characteristics for these…
We present a brief pedagogical review of theoretical Green's function methods applicable to open quantum systems out of equilibrium in general, and single molecule junctions in particular. We briefly describe experimental advances in…
Non-equilibrium (NE) molecular dynamics (MD), or NEMD, gives a "direct" simulation of thermal conductivity kappa. Heat H(x) is added and subtracted in equal amounts at different places x. After steady state is achieved, the temperature T(x)…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…
Electron-phonon interactions play a key role in many branches of solid-state physics. Here, our focus is on the transport properties of one-dimensional systems, and we apply efficient real-time matrix-product state methods to compute the…