Related papers: Phonon transmission across Mg2Si/Mg2Si1-xSnx inter…
Nanostructured semiconducting alloys obtain ultra-low thermal conductivity as a result of the scattering of phonons with a wide range of mean-free-paths (MFPs). In these materials, long-MFP phonons are scattered at the nanoscale boundaries…
Metal-organic frameworks (MOFs) are a family of materials that have high porosity and structural tunability and hold great potential in various applications, many of which requiring a proper understanding of the thermal transport…
In this colloquia review we discuss methods for thermal transport calculations for nanojunctions connected to two semi-infinite leads served as heat-baths. Our emphases are on fundamental quantum theory and atomistic models. We begin with…
We present an analysis of the vibrational dynamics of metal vicinal surfaces using the embedded atom method to describe the interaction potential and both a real space Green's function method and a slab method to calculate the phonons. We…
Heat transport by acoustic phonons in 2D materials is fundamentally different from that in 3D crystals because the out-of-plane phonons propagate in a unique way that strongly depends on tension and bending rigidity. Since in-plane and…
Phonon engineering technology has opened up the functional thermal management of semiconductor-based classical and quantum electronics at the micro- and nanoscales. However, challenges have remained in designing accurate thermal…
The recent fabrication of graphene nanoribbon (GNR) field-effect transistors poses a challenge for first-principles modeling of carbon nanoelectronics due to many thousand atoms present in the device. The state of the art quantum transport…
Interfaces play an essential role in phonon-mediated heat conduction in solids, impacting applications ranging from thermoelectric waste heat recovery to heat dissipation in electronics. From a microscopic perspective, interfacial phonon…
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…
Transverse acoustic waves in an inhomogeneous medium are analogues to electromagnetic waves and will exhibit topological behavior due to the Berry gauge potential in the momentum space due to inhomogeneity. The inhomogeneous (or gradient)…
In-plane thermal conduction and phonon transport in both single-crystalline and polycrystalline Si two-dimensional phononic crystal (PnC) nanostructures were investigated at room temperature. The impact of phononic patterning on thermal…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
On-chip technology based on acoustic waves is a strong asset in modern telecommunication with the prospects of becoming a cornerstone of next-generation devices. In this context, mapping and manipulating acoustic waves through coherent…
A reliable prediction of interatomic force constants in disordered alloys is an outstanding problem. This is due to the need for a proper treatment of multisite (atleast pair) correlation within a random environment. The situation becomes…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Phonons are the primary heat carriers in non-metallic solids. In compositionally heterogeneous materials, the thermal properties are believed to be mainly governed by the disrupted phonon transport due to mass disorder and strain…
Metal-semiconductor interfaces play a central role in micro and nano-electronic devices as heat dissipation or temperature drop across these interfaces can significantly affect device performance. Prediction of accurate thermal boundary…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
We study long-wavelength polar optical modes at semiconductor interfaces of GaAs|Al_{(x)}Ga_{(1-x)}As and take into account influence of the Al concentration. We have considered two cases in which the interface is kept at unfixed and fixed…
Quantum thermal transport in armchair and zig-zag graphene nanoribbons are investigated in the presence of single atomic vacancies and subject to different boundary conditions. We start with a full comparison of the phonon polarizations and…