Related papers: First-Principles Prediction of Electronic Transpor…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…
High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…
The speed of integrated circuits is ultimately limited by the mobility of electrons or holes, which depend on the effective mass in a semiconductor. Here, building on an analogy with electromagnetic metamaterials and transformation optics,…
The presence of interfaces in semiconductor devices substantially hinders thermal transport, contributing disproportionately to the overall thermal resistance. However, approaches to enhance interfacial thermal transport remain scarce…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…
We present a novel electronic-structure modulation transistor (EMT), which can possibly be used for post-CMOS logic applications. The device principle is based on the bandwidth modulation of a midgap or near-midgap localized state in the…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
Electronic transport across n-Si-alkyl monolayer/Hg junctions is, at reverse and low forward bias, independent of alkyl chain-length from 18 down to 1 or 2 carbons! This and further recent results indicate that electron transport is…
The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In…
The spectral conductivity, i.e., the electrical conductivity as a function of the Fermi energy, is a cornerstone in determining the thermoelectric transport properties of electrons. However, the spectral conductivity depends on…
Effective co-optimization of energy management strategy (EMS) and thermal management (TM) is crucial for optimizing fuel efficiency in hybrid electric vehicles (HEVs). Driving conditions significantly influence the performance of both EMS…
The term embodied intelligence (EI) conveys the notion that body morphology, material properties, interaction with the environment, and control strategies can be purposefully integrated into the process of robotic design to generate…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
Despite their rich information content, electronic structure data amassed at high volumes in $ab$ $initio$ molecular dynamics simulations are generally under-utilized. We introduce a transferable high-fidelity neural network representation…
In this work, we have investigated the electronic structure and thermoelectric properties of quaternary heusler alloy, FeRuTiSi, using first principle DFT tools implemented in WIEN2k and BoltzTraP code. Electronic structure calculations…