Related papers: Machine-learning potential for phonon transport in…
We investigate the electronic transport properties of semiconducting ($m$,$n$) carbon nanotubes (CNTs) on the mesoscopic length scale with arbitrarily distributed realistic defects. The study is done by performing quantum transport…
Boltzmann transport equation (BTE) is an ideal tool to describe the multiscale phonon transport phenomena, which are critical to applications like microelectronics cooling. Numerically solving phonon BTE is extremely computationally…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…
Metals play a crucial role in heat management in electronic devices, such as integrated circuits, making it vital to understand heat transport in elementary metals and alloys. In this work, we systematically study phonon thermal transport…
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…
Abstract Interatomic potentials constitute the key component of large-scale atomistic simulations of materials. The recently proposed physically-informed neural network (PINN) method combines a high-dimensional regression implemented by an…
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…
We study the effect of confinement on the phonon properties of ultra-narrow silicon nanowires of side sizes of 1-10nm . We use the modified valence force field method to compute the phononic dispersion, and extract the density of states,…
Using density functional theory (DFT) and density functional perturbation theory (DFPT), the band structure, phonon dispersion and electron phonon coupling matrix were calculated for silicon (Si), diamond and cubic boron nitride (cBN). From…
Central idea: To obtain the interaction potential using the inverse scattering method, we have employed the Physics-Informed Machine Learning (PIML) approach. In this framework, the machine learning algorithm is guided by the underlying…
The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while…
Inelastic scattering and carrier capture by defects in semiconductors are the primary causes of hot-electron-mediated degradation of power devices, which holds up their commercial development. At the same time, carrier capture is a major…
Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be measured to perform the readout of the information stored in a quantum bit, or to detect temperature variations. The investigation of…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…
Analyzing {\it{ab-initio}} electronic and phonon band structure, temperature-dependent carrier transport in layered Ti$_{2}$AlC is investigated. It is found that cylindrical Fermi surface is the origin of the anisotropic carrier effective…
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pierels-Boltzmann transport equation. We have used the…
We present a systematic first-principles study of phonon-limited transport in the TaAs family of Weyl semimetals using the ab initio Boltzmann transport equation. The calculated electrical conductivities show excellent agreement with…
At micro- to nano-scales, classical size effects in heat conduction play an important role in suppressing the thermal transport process. Such effects occur when the characteristic lengths become commensurate to the mean free paths (MFPs) of…
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…