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The thermoelectric properties of 1.6 nm-thick Si square nanowires with [100] crystalline orientation are calculated over a wide temperature range from 0 K to 1000 K, taking into account atomistic electron-phonon interaction. In our model,…
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…
We have shown theoretically that a combination of cross-section modulation and acoustic mismatch in the core-shell Si/Ge nanowires can lead to a drastic reduction of the thermal conductivity. Our calculations, which utilized two different…
The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. The conductance shows a crossover from localized to Ohmic behavior, just as…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
Tuning thermal transport in nanostructures is essential for many applications, such as thermal management and thermoelectrics. Nanophononic metamaterials (NPM) have shown great potential for reducing thermal conductivity by introducing…
The electrical conductivity of a macroscopic assembly of nanomaterials is determined through a complex interplay of electronic transport within and between constituent nano-objects. Phonons play dual roles in this situation: their increased…
The effects of size, strain, and vacancies on thermal properties of armchair black phosphorus nanotubes are investigated based on qualitative analysis from molecular dynamics simulations. It is found that the thermal conductivity has a…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
SrTiO$_3$ has been extensively investigated owing to its abundant degrees of freedom for modulation. However, the microscopic mechanism of thermal transport especially the relationship between phonon scattering and lattice distortion during…
High bias electrical transport characteristics of freely suspended metallic single-walled carbon nanotubes (SWNTs) are investigated at 250-400K in vacuum and various gases. Self-heating is exploited to examine the temperature dependence of…
Silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it advantageous for thermal management applications. In this…
Anisotropic phonon transport along different lattice directions of two-dimensional (2D) materials has been observed, however, the effect decreases with increasing the thickness beyond a few atomic layers. Here we establish a novel mechanism…
We calculate the phonon thermal conductivity of various moir\'e bilayer systems using a continuum approach and the semiclassical transport theory. When the twist angle is close to 0, we observe a significant reduction of thermal…
We calculate the thermal conductivity of free-standing silicene using the phonon Boltzmann transport equation within the relaxation time approximation. In this calculation, we investigate the effects of sample size and different scattering…
We report finite-volume simulations of the phonon Boltzmann transport equation (BTE) for heat conduction across the heterogeneous interfaces in SiGe superlattices. The diffuse mismatch model incorporating phonon dispersion and polarization…
Acoustic phonons play a special role in lattice heat transport, and confining these low-energy modes in low-dimensional materials may enable nontrivial transport phenomena. By applying lowest-order anharmonic perturbation theory to an…
Temperature-dependent thermal conductivity of epitaxial silicon nano-crystalline (SiNC) structures composed of nanometer-sized grains separated by ultra-thin silicon-oxide (SiO2) films is measured by the time domain thermoreflectance…
Biphenylene nanotubes (BPNNTs) represent a novel class of carbon-based nanomaterials, constructed by rolling a biphenylene network (BPN) monolayer into a one-dimensional tubular structure. In this study, the thermal transport properties of…