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Nonaqueous aluminum-ion batteries are an interesting emerging energy storage technology, offering a plethora of advantages over existing grid energy storage solutions. Carbonaceous and graphitic materials are an appealing cathode material…
A new, more comprehensive model of gas-grain chemistry in hot molecular cores is presented, in which nondiffusive reaction processes on dust-grain surfaces and in ice mantles are implemented alongside traditional diffusive surface/bulk-ice…
We present the first experiments of dissolution-driven convection of carbon dioxide (CO$_2$) in a confined brine-saturated porous medium at high pressures. We designed a novel Hele-Shaw cell that allows for both visual and quantitative…
The present study provides an investigation on the deposition of carbon-related products on different substrates using a high power dielectric barrier discharge fed with helium and saturated hydrocarbon gases. The discharge has been…
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO$_{2}$ are investigated through first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the…
Pre-stellar cores within molecular clouds provide the very initial conditions in which stars are formed. We use the IRAM 30m telescope and the PdBI to study the chemical and physical properties of the starless core FeSt 1-457 (Core 109), in…
We present a comprehensive study of the electronic, magnetic, and optical properties of CuGa$_{1-x}$Fe$_x$S$_2$, as a promising candidate for intermediate-band (IB) solar cells. We use hybrid exchange-correlation functional within the…
The over threshold carbon-loadings (~50 at.%) of initial TiO2-hosts and posterior Cu-sensitization (~7 at.%) was made using pulsed ion-implantation technique in sequential mode with 1 hour vacuum-idle cycle between sequential stages of…
We report first-principles calculations that reveal the atomic forms, stability, and energy levels of carbon-related defects in SiC (0001)/SiO$_{\rm 2}$ systems. We clarify the stable position (SiC side, SiO$_{\rm 2}$ side, or just at the…
We report an ab-initio comparative study of the electric-field-gradient tensor (EFG) and structural relaxations introduced by acceptor (Cd) and donor (Ta) impurities when they replace cations in a series of binary oxides: TiO2, SnO2, and…
The electronic structures of four semiconductor compounds BaCu2S2, BaCu2Se2, BaAg2S2, and BaAg2Se2 are studied by density functional theory using both semi-local and hybrid functionals. The ionization energies and electron affinities were…
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO${_2}$. To this end we perform \textit{ab-initio} calculations of a 48-atom supercell employing the VASP code. In order to…
A new theoretical framework for the nonequilibrium Green's function (NEGF) scheme is presented to account for the discrete nature of impurities doped in semiconductor nanostructures. The short-range part of impurity potential is included as…
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstructures and their interactions with sodium remain not fully…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100]…