Related papers: OpenBTE: a Solver for ab-initio Phonon Transport i…
With the rapid advances in the development of nanotechnology, nowadays, the sizes of elementary unit, i.e. transistor, of micro- and nanoelectronic devices are well deep into nanoscale. For the pursuit of cheaper and faster nanoscale…
The high-bias electrical transport properties of suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at various temperatures in vacuum, in various gases and when coated with molecular solids. It is revealed that…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
We demonstrate the coherent transport of thermal energy in superlattices by introducing a microscopic definition of the phonon coherence length. We demonstrate how to distinguish a coherent transport regime from diffuse interface scattering…
Relaxation dynamics of embedded metal nanoparticles after ultrafast laser pulse excitation is driven by thermal phenomena of different origins the accurate description of which is crucial for interpreting experimental results: hot electron…
Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh (KBK) formalism…
We demonstrate optimization of thermal conductance across nanostructures by developing a method combining atomistic Green's function and Bayesian optimization. With an aim to minimize and maximize the interfacial thermal conductance (ITC)…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
The major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first principles calculations, we show that driving PbTe…
The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel…
The propagation of heat in the transient thermal grating geometry is studied based on phonon Boltzmann transport equation (BTE) in different phonon transport regimes. Our analytical and numerical results show that the phonon dispersion…
In the present work, thermal transport and energy conversation in two thermoelectrically efficient candidates of Janus SnSSe and SnS$_2$ are investigated within the non-equilibrium Monte Carlo simulation of phonon Boltzmann equation. The…
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in…
The thermal properties of anisotropic crystals are of both fundamental and practical interest, but transport phenomena in anisotropic materials such as graphite remain poorly understood because solutions of the Boltzmann equation often…
Boundary scattering in hierarchically disordered nanomaterials is an effective way to reduce the thermal conductivity of thermoelectric materials and increase their performance. In this work we investigate thermal transport in silicon based…
Controlling the vibrations in solids is crucial to tailor their mechanical properties and their interaction with light. Thermal vibrations represent a source of noise and dephasing for many physical processes at the quantum level. One…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE)…
Carbon atomic chain, linear benzene polymers, and carbon nanothreads are all one-dimensional (1D) ultrathin carbon structures. They possess excellent electronic and mechanical properties; however, their thermal transport properties have…
We investigate heat conduction and energy relaxation in an InAs semiconductor nanowire using a hybrid semiconductor-superconductor architecture. Local electronic temperatures are measured with an in-situ grown quantum dot thermometer, while…