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Recent theoretical and experimental works on carbon nanotubes (CNTs) have revealed that spin-orbit interaction (SOI) is more robust than it was thought. Motivated by this, we investigate the SOI in helically coiled CNTs. Calculations are…
We report the exfoliation of layered Na2Ti3O7, a promising anode material for Na-ion batteries, and restacking using HNO3 and NaOH to form H-Ti3O7 and Na(x)-Ti3O7 compositions, respectively. The materials were characterised by a range of…
Beyond active material intrinsic properties, the electrode manufacturing process is a crucial step to reach high energy density and long-life of Li-ion batteries. In particular, very high pressures are applied to the electrode during the…
When Si is anodically oxidized in a fluoride containing electrolyte, an oxide layer is grown. Simultaneously, the layer is etched by the fluoride containing electrolyte. The resulting stationary state exhibits a negative slope of the…
Silicon-Germanium (Si$_{1-x}$Ge$_x$) layers are commonly used as stressors in the gate of MOSFET devices. They are expected to introduce a beneficial stress in the drift and channel regions to enhance the electron mobility. When reducing…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Heteroepitaxial strain can be a controlling factor in the lateral dimensions of 1-D nanostructures. Bi nanolines on Si(001) have an atomic structure which involves a large sub-surface reconstruction, resulting in a strong elastic coupling…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
Accurately predicting aging of lithium-ion batteries would help to prolong their lifespan, but remains a challenge owing to the complexity and interrelation of different aging mechanisms. As a result, aging prediction often relies on…
Li-Ion Solid-State Electrolytes (Li-SSEs) are a promising solution that resolves the critical issues of conventional Li-Ion Batteries (LIBs) such as poor ionic conductivity, interfacial instability, and dendrites growth. In this study, a…
The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs), which have enhanced electron-hole and exciton-phonon interactions, is a great challenge for modern computational science. These NCs typically…
Selenium has attracted intensive attention as a promising material candidate for future optoelectronic applications. However, selenium has a strong tendency to grow into nanowire forms due to its anisotropic atomic structure, which has…
Nodal-line semimetals are topologically non-trivial states of matter featuring band crossings along a closed curve, i.e. nodal-line, in momentum space. Through a detailed analysis of the electronic structure, we show for the first time that…
Silicon carbide (SiC) is a highly promising material for the rapidly growing UV detection industry due to its visible-blindness, low dark current, and exceptional thermal and chemical stability. Despite these advantages, the performance of…
Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with…
Graphite, the standard commercial anode for Li-ion batteries, is thermodynamically incompatible with Na-ion batteries, leading researchers to search for alternative C-based structures (e.g., hard carbon, expanded graphite). In a simplified…
The relaxations of conductivity have been studied in a strongly disordered two-dimensional (2D) electron system in Si after excitation far from equilibrium by a rapid change of carrier density n_s at low temperatures T. The dramatic and…
${\beta}$- Eucryptite (LiAlSiO4) is a potential electrolyte for Li- ion battery due to its high Li- ion conductivity and very small volume thermal expansion coefficient. We have performed ab-initio molecular dynamics simulations of $\beta$-…
It was recently proposed that the stress state of a material can also be altered via electron or hole doping, a concept termed electronic stress (ES), which is different from the traditional mechanical stress (MS) due to lattice contraction…
Nanopores (NPs) grown by anodizing can be partially hidden beneath a relatively compact surface oxide layer, which limits the volumetric surface area of these nanostructures. In this work, nitinol (NiTi) alloy was anodized in an electrolyte…