Related papers: Hot carrier distribution engineering by alloying: …
Organo-metallic molecular structures where a single metallic atom is embedded in the organic backbone are ideal systems to study the effect of strong correlations on their electronic structure. In this work we calculate the electronic and…
The integration of density functional theory (DFT) with machine learning enables efficient \textit{ab initio} electronic structure calculations for ultra-large systems. In this work, we develop a transfer learning framework tailored for…
In optoelectronic devices such as solar cells and photodetectors, a portion of electron-hole pairs are generated as so called hot carriers with an excess energy that is typically lost as heat. The long standing aim to harvest this excess…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Alkali metal anodes paired with solid ion conductors offer promising avenues for enhancing battery energy density and safety. To facilitate rapid ion transport crucial for fast charging and discharging, it is essential to understand point…
The multiplication rates of hot carriers in CdSe quantum dots are quantified using an atomistic pseudopotential approach and first order perturbation theory. Both excited holes and electrons are considered, and electron-hole Coulomb…
To date, density functional theory (DFT) is one of the most accurate and yet practical theory to gain insight about materials properties. Although successful, the computational cost is the main hurdle even today. A way out is combining DFT…
These are introductory lectures to some aspects of the physics of strongly correlated electron systems. I first explain the main reasons for strong correlations in several classes of materials. The basic principles of dynamical mean-field…
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a…
We theoretically study hot electron generation through the emission of a dipole source coupled to a nanoresonator on a metal surface. In our hybrid approach, we solve the time-harmonic Maxwell's equations numerically and apply a quantum…
Hubbard-corrected density functional theory, denoted by DFT+U method, was developed to enable correct prediction of insulating properties for strongly-correlated electron systems. UO$_2$ is an example having O-$2p$, U-$6d$, and U-$5f$…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Using the nonequilibrium Green's function formalism, we propose a general microscopic framework to investigate the radiative heat transfer (RHT) between coplanar objects with a square lattice. We employ the obtained formulas to…
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…
In condensed matter, scattering processes determine the transport of charge carriers. In case of heterostructures, interfaces determine many dynamic properties like charge transfer and transport and spin current dynamics. Here we discuss…
Quasi-two-dimensional (quasi-2D) metal halide perovskites exhibit rich phase heterogeneity that profoundly influences light-matter interactions and charge transport. However, the fundamental mechanisms governing carrier transfer across…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
The nonlinear response of electrons (holes) in doped graphene on ac pumping is considered theoretically for the frequency region above the energy relaxation rate but below the momentum and carrier-carrier scattering rates.…
Selenium is an elemental semiconductor with a wide bandgap suitable for a range of optoelectronic and solar energy conversion technologies. However, developing such applications requires an in-depth understanding of the fundamental material…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…