Related papers: Hot carrier distribution engineering by alloying: …
A physically transparent unified theory of optically and plasmon induced hot carrier generation in metals is developed with all the relevant mechanisms included. Analytical expressions that estimate the carrier generation rates, their…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
Harnessing short-lived photoexcited electron-hole pairs in metal nanostructures has the potential to define a new phase of optoelectronics, enabling control of athermal mechanisms for light harvesting, photodetection and photocatalysis. To…
Hot carrier-based energy conversion systems could double the efficiency of conventional solar energy technology or drive photochemical reactions that would not be possible using fully thermalized, ``cool'' carriers, but current strategies…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
Direct Z-scheme heterobilayers with enhanced redox potential are viewed as promising for solar-driven water splitting, arising from the synergy between intrinsic dipoles in Janus materials and interfacial electric fields across the layers.…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…
Context: Hot subdwarf B stars (sdBs) are considered to be core helium-burning stars with very thin hydrogen envelopes situated on or near the extreme horizontal branch (EHB). The formation of sdBs is still unclear as well as the chemical…
We developed and tested an approach for predicting trends for efficient hot carrier generation among disordered metal alloys. We provide a simple argument for the importance of indirect transitions in the presence of disorder, thus…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
Metal nanoparticles are excellent light absorbers. The absorption processes create highly excited electron-hole pairs and recently there has been interest in harnessing these hot charge carriers for photocatalysis and solar energy…
Hot carriers in a doped graphene under dc electric field is described taking into account the intraband energy relaxation due to acoustic phonon scattering and the interband generation-recombination transitions caused by thermal radiation.…
Carrier multiplication (CM), a photo-physical process to generate multiple electron-hole pairs by exploiting excess energy of free carriers, is explored for efficient photovoltaic conversion of photons from the blue solar band,…
It is state-of-the-art to describe the dielectric behavior of an insulation material by its permittivity and its specific electric conductivity in order to estimate the dielectric stress of an insulation system. Thus, the electric field at…
We present a simplified density functional theory (DFT) method to com- pute vertical electron and hole attachment energies to frontier orbitals of molecules absorbed on insulating films supported by a metal substrate. The adsorbate and the…
Understanding the dynamics of photoexcited carriers is essential for advancing photoelectronic device design. Photon absorption generates electron-hole pairs, and subsequent scatterings can induce ultrafast thermalization within a…