Related papers: Electronic fitness function for screening semicond…
In this paper, electrothermal field phenomena in electronic components are considered. This coupling is tackled by multiphysical field simulations using the Finite Integration Technique (FIT). In particular, the design of bonding wires with…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
Half-Heusler compounds have emerged as promising thermoelectric materials that offer huge compositional space to tune their thermoelectric performance. A class of stable half Heusler compounds formed from elements of three specific groups…
Ge$_{1-x}$Fe$_{x}$ (Ge:Fe) shows ferromagnetic behavior up to a relatively high temperature of 210 K, and hence is a promising material for spintronic applications compatible with Si technology. We have studied its electronic structure by…
The electronic functionality of thin films is governed by their interfaces. This is very important for the ferroelectric (FE) state which depends on thin-film clamping and interfacial charge transfer. Here we show that in a heterostructure…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
A thermoelectric device is a heat engine that directly converts heat into electricity. Many materials with a high figure of merit ZT have been discovered in anticipation of a high thermoelectric efficiency. However, there has been a lack of…
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,…
Magnetic resonance imaging (MRI) based electrical properties tomography (EPT) is the quantification of the conductivity and permittivity of different tissues. These electrical properties can be obtained through different reconstruction…
We study the electric-field tunable electronic properties of phosphorene thin films, using the framework of density functional theory. We show that phosphorene thin films offer a versatile material platform to study two dimensional Dirac…
Ferroelectric semiconductor field effect transistors (FeSmFETs), which employ ferroelectric semiconducting thin crystals of {\alpha}-In2Se3 as the channel material as opposed to the gate dielectric in conventional ferroelectric FETs…
In this work, we introduce CHIPS-FF (Computational High-Performance Infrastructure for Predictive Simulation-based Force Fields), a universal, open-source benchmarking platform for machine learning force fields (MLFFs). This platform…
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh…
Whether porosity can effectively improve thermoelectric performance is still an open question. Herein we report that thermoelectric performance can be significantly enhanced by creating porosity in n-type Mg3.225Mn0.025Sb1.5Bi0.49Te0.01,…
Graphite nanofibers (GNFs) have been demonstrated to be a promising material for hydrogen storage and heat management in electronic devices. Here, by means of first-principles and transport simulations, we show that GNFs can also be an…
In this work, we investigate dielectric materials for thermoreflectance-based thermal sensing by extracting key optical parameters using temperature-dependent spectroscopic ellipsometry in the mid-infrared regime. Leveraging optical phonon…
In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…
As shown in our previous studies, geometrical field grading techniques such as stacked and protruding substrate designs cannot well mitigate high electric stress issue within power electronics modules. However, it was shown that a…
The charge carrier localization length {\alpha} is a crucial, yet often ignored parameter of conjugated polymers that exponentially influences electronic conductivity. Here, we argue it is a unique proxy of the energy landscape as…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…