Related papers: Hot carrier distribution engineering by alloying: …
The discovery of Heusler alloys has revolutionized the research field of intermetallics due to the ease with which one can derive potential candidates for multifunctional applications. During recent years, many half Heusler alloys have been…
Bimetallic nanoreactors in which a plasmonic metal is used to funnel solar energy towards a catalytic metal have recently been studied experimentally, but a detailed theoretical understanding of these systems is lacking. Here, we present…
The theoretical study of laser-induced heating of a transport cargo microcontainer constituting a hollow dielectric microcapsule with water filling and a light absorbing polymer shell is presented. By means of FDTD and FEM techniques, the…
Linear scaling density functional theory approaches to electronic structure are often based on the tendency of electrons to localize even in large atomic and molecular systems. However, in many cases of actual interest, for example in…
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…
Photoexcited hot carriers in solids can drive processes, such as photocatalytic reactions on the surface, beyond those available in thermal equilibrium. Hot-electron-mediated reaction pathways are limited by the thermalization of the…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
While direct hot-carrier transfer can increase photo-catalytic activity, it is difficult to discern experimentally and competes with several other mechanisms. To shed light on these aspects, here, we model from first principles hot-carrier…
Reported electron and hole mobilities, and their saturation velocities, in diamond span orders of magnitude across the literature. We attribute this dispersion primarily to (i) the electric-field window probed in TCT measurements, (ii) the…
While cadmium telluride (CdTe) thin films are being used in solar cell prototyping for decades, the recent advent of two-dimensional (2D) materials challenges the fundamental limit for thickness of conventional CdTe layers. Here, we report…
Heating of carriers in an intrinsic graphene under dc electric field is considered taking into account the intraband energy relaxation due to acoustic phonon scattering and the interband generation-recombination transitions due to thermal…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
Hot carrier solar cells allow potential efficiency close to the thermodynamical limit in ideal conditions. However, the feasability of such devices has not been clearly stated so far and only ideal cells were considered in previous studies.…
Alloys composed of several elements in roughly equimolar composition, often referred to as high-entropy alloys, have long been of interest for their thermodynamics and peculiar mechanical properties, and more recently for their potential…
Wireless power transfer (WPT) is a promising solution to provide convenient and perpetual energy supplies to electronics. Traditional WPT technologies face the challenge of providing Watt-level power over meter-level distance for Internet…
When plasmonic nanoparticles are coupled with semiconductors, highly energetic hot carriers can be extracted from the metal-semiconductor interface for various applications in light energy conversion. Hot charge-carrier extraction upon…
Hot carrier generation in metals, where high-energy electron-hole pairs are produced via plasmon excitation, has emerged as a promising mechanism for photoelectric conversion and photocatalysis. However, conventional theories often describe…
The purpose of this work is to identify the field evaporation mechanism associated with charge density distribution under extreme fields, linking atom probe tomography (APT) experiments with density functional theory (DFT) modeling. DFT is…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…