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Two-photon absorption in indirect gap semiconductors is an frequently encountered, but not well-understood phenomenon. To address this, the Real Density Matrix Approach is applied to describe two-photon absorption in silicon through the…
The identification of alternatives to the Lithium-ion battery architecture remains a crucial priority in the diversification of energy storage technologies. Accompanied by the low reduction potential of $\mathrm{Ca^{2+}/Ca}$, -2.87 V vs.…
In this study, we compare the performance of two phases of MoS$_2$ monolayers: 1T' and 2H, about their ability to adsorb lithium and sodium ions. Employing the density functional theory and molecular dynamics, we include the ion…
We present a method, based on noncollinear second harmonic generation, to evaluate the non-zero elements of the nonlinear optical susceptibility. At a fixed incidence angle, the generated signal is investigated by varying the polarization…
The mechanisms and efficiency of charge transport in lithium peroxide (Li2O2) are key factors in understanding the performance of non-aqueous Li-air batteries. Towards revealing these mechanisms, here we use first-principles calculations to…
It was recently shown that dielectronic recombination measurements can be used for accurately inferring changes in the nuclear mean-square charge radii of highly-charged lithium-like neodymium [Brandau et al., Phys. Rev. Lett. 100 073201…
The electronic excitation occurring on adsorbates at ultrafast time scales from optical lasers that initiate surface chemical reactions is still an open question. Here, we report the ultrafast temporal evolution of X-ray absorption…
A potential application of two-dimensional (2D) MXenes, such as Ti2CTx and Ti3C2Tx, is energy storage devices, such as supercapacitors, batteries, and hydride electrochemical cells, where intercalation of ions between the 2D layers is…
Growing demand for fast charging and optimised battery designs is fuelling significant interest in electrochemical models of Li-ion batteries. However, estimating parameter values for these models remains a major challenge. In this paper, a…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
Pre-edge features in X-ray absorption spectroscopy contain key information about the lowest excited states and thus on the most interesting physical properties of the system. In transition metal oxides they are particularly structured but…
Near-infrared-to-visible second harmonic generation from air-stable two-dimensional polar gallium and indium metals is described. The photonic properties of 2D metals - including the largest second-order susceptibilities reported for metals…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption…
The purpose of this work is to look for a practical structure for application of quantum dots (QD) in solar cells in order to enhance sub-band gap photon absorption. We focuse on a stack of strain-compensated GaSb/GaAs type-II QDs. We…
Probing optical excitations with high resolution is important for understanding their dynamics and controlling their interaction with other photonic elements. This can be done using state-of-the-art electron microscopes, which provide the…
Lithium intercalated anatase used in Li-ion batteries has some special features: coexistence of Li-rich and Li-poor phases as well as two possible positions for Li ions in the oxygen tetrahedron. A theoretical description of the compound…
When XPS analyses are performed on insulator surfaces, shift and deformation of spectra peaks typically take place due to the surface charging. To achieve reliable XPS measurements, neutralization techniques have been widely adopted but…
This paper presents an integrated control strategy for optimal fast charging and active thermal management of Lithium-ion batteries in extreme ambient temperatures, striking a balance between charging speed and battery health. A…
The relationship between charge and structure dictates the properties of electrochemical systems. For example, reversible Na-ion intercalation - a low-cost alternative to Li-ion technology - often induces detrimental structural phase…