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Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
Metals have high electronic conductivities, but very low Seebeck coefficients, which traditionally make them unsuitable for thermoelectric materials. Recent studies, however, showed that metals can deliver ultra-high thermoelectric power…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
MCBTE solves the linearized Boltzmann transport equation for phonons in three dimensions using a variance-reduced Monte Carlo solution approach. The algorithm is suited for both transient and steady-state analysis of thermal transport in…
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the…
Understanding phonon and charge propagation in superconducting devices plays an important role in both performing low-threshold dark matter searches and limiting correlated errors in superconducting qubits. The Geant4 Condensed Matter…
The effect of electron-phonon scattering processes over the thermoelectric properties of extrinsic graphene was studied. Electrical and thermal resistivity, as well as the thermopower, were calculated within the Bloch theory approximations.…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
One central challenge in understanding phonon thermal transport is a lack of experimental tools to investigate mode-based transport information. Although recent advances in computation lead to mode-based information, it is hindered by…
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Understanding ballistic phonon transport effects in transient thermoreflectance experiments and explaining the observed deviations from classical theory remains a challenge. Diffusion equations are simple and computationally efficient but…
The role of data in modern materials science becomes more valuable and accurate when effects such as electron-phonon coupling and anharmonicity are included, providing a more realistic representation of finite-temperature material behavior.…