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Magnesium (Mg) metal has been widely explored as an anode material for Mg-ion batteries (MIBs) owing to its large specific capacity and dendrite-free operation. However critical challenges, such as the formation of passivation layers during…
Ammonia, a versatile compound that can be used as a fertilizer, chemical or fuel, has since long been produced through the energy-intensive Haber-Bosch process. Recently, the electrochemical nitrate reduction reaction (NO3RR) using…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…
Halide solid-state electrolytes have emerged as promising candidates for all-solid-state lithium batteries due to their high oxidative stability and deformability, yet their moderate ionic conductivity remains a bottleneck. While…
Improving the performance of metallic implants increasingly relies on the development of multifunctional surface modifications that combine structural stability, bioactivity, and prevention of bacterial colonization. Medium-entropy alloys…
Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…
The structure and growth of the Solid Electrolyte Interphase (SEI) region between an electrolyte and an electrode is one of the most fundamental, yet less-well understood phenomena in solid-state batteries. We present a parameter-free…
Silicon is a promising candidate for negative electrodes due to its high theoretical specific capacity (~3579 mAh g-1) and low lithiation potential (~0.40 V vs Li). However, its practical applications in battery have been inhibited by the…
Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…
As all-solid-state batteries (SSBs) develop as an alternative to traditional cells, a thorough theoretical understanding of driving forces behind battery operation is needed. We present a fully first-principles-informed model of potential…
Basal-plane dislocations (BPDs) pose a great challenge to the reliability of bipolar power devices based on the 4H silicon carbide (4H-SiC). It is well established that heavy nitrogen (N) doping promotes the conversion of BPDs to threading…
To assess the potential of amorphous Si (a-Si) as an anode for Li, Na, and Mg-ion batteries, the energetics of Li, Na, and Mg atoms in a-Si are computed from first-principles and compared to those in crystalline Si (c-Si). It is shown that…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
Electron-doped and hole-doped superconducting cuprates exhibit a symmetric phase diagram as a function of doping. This symmetry is however only approximate. Indeed, electron-doped cuprates become superconductors only after a specific…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
Terbium doped silicon oxynitride host matrix is suitable for various applications such as light emitters compatible with CMOS technology or frequency converter systems for photovoltaic cells. In this study, amorphous Tb3+ ion doped…
Harvesting low-grade heat to electricity is attractive for powering wearable electronic devices. Here, we demonstrate nW-scale thermoelectric power generation in devices from thin film assemblies of microwave-synthesized p-Sb2Te3 nanoplates…
Second harmonic generation (SHG) with a material of large transparency is an attractive way of generating coherent light sources at exotic wavelength range such as VUV, UV and visible light. It is of critical importance to improve nonlinear…
New results on the study of radiation effects in solid nitrogen and N$_2$-doped Ne matrix are presented with a focus on the so-called $\gamma$-line origin. The irradiation was carried out in dc regime with an electron beam of subthreshold…
This work reports a simple, novel, cost effective and eco-friendly electrolytic synthesis of silver nanoparticles using AgNO3 as metal precursor. The synthesis rate is much faster than other methods and this approach is suitable for large…