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Heat transfer enhancement of N-Ga-Al semiconductor heterostructure interfaces is critical for the heat dissipation in GaN-based electronic devices, while the effect of the AlxGa(1-x)N transition layer component concentration and thickness…
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…
Phonons, the quanta of lattice vibrations, are primary heat carriers for semiconductors and dielectrics. The demand of effective phonon manipulation urgently emerges, because the thermal management is crucial for the ongoing development of…
The potential of mean force (PMF) between two nano crystals (NCs) represents an effective interaction potential that can be used to study the assembly of NCs to various superstructures. For a given temperature, the effective interaction is…
Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a…
Heat flow in nanomaterials is an important area of study, with both fundamental and technological implications. However, little is known about heat flow in two-dimensional (2D) devices or interconnects with dimensions comparable to the…
While crystalline materials with glass-like thermal conductivity are fundamentally intriguing, structurally triggering the transition from propagating to diffusive heat transport within a single framework remains a formidable challenge.…
We perform classical molecular dynamics simulations to examine the intrinsic energy dissipation in single-layer MoS$_{2}$ nanoresonators, where a point of emphasis is to compare its dissipation characteristics with those of single-layer…
We present a framework for quantifying the uncertainty that results from the choice of exchange-correlation (XC) functional in predictions of phonon properties and thermal conductivity that use density functional theory (DFT) to calculate…
Steady-state thermal transport in nanostructures with dimensions comparable to the phonon mean-free-path is examined. Both the case of contacts at different temperatures with no internal heat generation and contacts at the same temperature…
We analytically study phonon transmission and localization in random superlattices by using a Green's function approach. We derive expressions for the average transmission rate and localization length, or Lyapunov exponent, in terms of the…
Understanding phonon transport mechanisms in nanostructures is of great importance for delicately tailoring thermal properties. Combining phonon particle and wave effects through different strategies, previous studies have obtained…
Sensing via a mechanical frequency shift is a powerful measurement tool, and, therefore, understanding and mitigating frequency noise affecting mechanical resonators is imperative. Thermomechanical noise fundamentally limits mechanical…
We calculate the phonons in a graphene nanoconstriction(GNC) in the presence of a high current density. The Joule-heating, current-induced forces, and coupling to electrode phonons is evaluated using first principles nonequilibrium DFT-NEGF…
API Phonons is a Python software package to predict the transport dynamics of heat-carrying phonons. Using the powerful syntax of Python, this package provides modules and functions interfacing between different packages for atomistic…
State-of-the-art model Hamiltonians, like Fr\"ohlich's, or density functional theory approaches to electron-phonon interaction suffer from a severe overscreening error. This is due to the incorrect treatment of the screening of the ionic…
The Non-equilibrium Green's function (NEGF) formalism is a particularly powerful method to simulate the quantum transport properties of nanoscale devices such as transistors, photo-diodes, or memory cells, in the ballistic limit of…
Phonons are universal language for solid state theory. Effective phonon theory (self-consistent harmonic approximation) have been extensively used to access the weakly nonlinear effect in solid materials, which are standard content in…
Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to…
The rapid development of universal machine learning potentials (uMLPs) has enabled efficient, accurate predictions of diverse material properties across broad chemical spaces. While their capability for modeling phonon properties is…