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The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
Tuning thermal transport in nanostructured materials is a powerful approach to develop high-efficiency thermoelectric materials. Using a recently developed approach based on the phonon mean free path dependent Boltzmann transport equation,…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
Nanostructured materials enable high thermal transport tunability, holding promises for thermal management and heat harvesting applications. Predicting the effect that nanostructuring has on thermal conductivity requires models, such as the…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
High-performance thermoelectric (TE) materials are crucial for efficient waste-heat recovery and solid-state cooling technologies. A persistent challenge in TE materials design arises from the strong interdependence among the electrical…
Interfaces impede heat flow in micro/nanostructured systems. Conventional theories for interfacial thermal transport were derived based on bulk phonon properties of the materials making up the interface without explicitly considering the…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
Heterogeneous computing environments combining CPU and GPU resources provide a great boost to large-scale scientific computing applications. Code generation utilities that partition the work into CPU and GPU tasks while considering data…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
The discovery of unusual heat conduction properties of graphene has led to a surge of theoretical and experimental studies of phonon transport in two-dimensional material systems. The rapidly developing graphene thermal field spans from…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
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…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
Interferometric measurements are essential to constrain models of stellar systems, by spatially resolving angular distances and diameters well below the classical diffraction limit. In this work, we describe the interferometric module of…
Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…
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…