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Surface interaction is extremely important to both fundamental research and practical application. Physisorption can induce shape and structural distortion (i.e. conformational changes) in macromolecular and biomolecular adsorbates, but…
We have studied structural and superconducting properties of MgB2 thin films doped with carbon during the hybrid physical-chemical vapor deposition process. A carbon-containing metalorganic precursor bis(cyclopentadienyl)magnesium was added…
Thermoelectric materials are opening a promising pathway to address energy conversion issues governed by a competition between thermal and electronic transport. Improving the efficiency is a difficult task, a challenge that requires new…
Drylands forestation offers the potential for significant long-term sequestration of atmospheric CO$_2$. We consider sequestration of organic and inorganic carbon by a planted semi-arid forest, based on carbon that originates from…
Accurate prediction of the electronic and hydrogen storage properties of linear carbon chains (Cn) and Li-terminated linear carbon chains (Li2Cn), with n carbon atoms (n = 5 - 10), has been very challenging for traditional electronic…
Defect is no longer deemed an adverse aspect of graphene. Contrarily, it can pave ways of extending applicability of graphene. Here, we discuss the effects of three types of defects on graphene: carbon deficiency, adatom (single Fe) dopant…
Superconducting boron-doped silicon films prepared by gas immersion laser doping (GILD) technique are analyzed by atom probe tomography. The resulting three-dimensional chemical composition reveals that boron atoms are incorporated into…
The electronic properties of TiO$_2$ nanostructure are explored using density functional theory. The adsorption properties of acetone on TiO$_2$ nanostructure are studied in terms of adsorption energy, average energy gap variation and…
This research study the sol/gel synthesis of lithium-doped barium stannate titanate BaTi0.89Sn0.11O3 (BTS11) and investigates how varying composition with lithium affect its structural, morphological, ferroelectric, optical, and electrical…
We analyze, with Density Functional Theory (DFT) calculations, the adsorption energies of Li$_2$O$_2$, Na$_2$O$_2$ and NaO$_2$ on clean and oxygen passivated TiC (111) surfaces. We show, that after deposition of two molecular layers of…
Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 is a good Li-ion conductor. In this study, the energetics and detailed mechanism of Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzed by…
The variation of the work function upon carbon adsorption on the reconstructed Au(110) surface is measured experimentally and compared to density functional calculations. The adsorption dynamics is simulated with ab-initio molecular…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to…
We report the effect of carbon doping in Ti-stabilized nonstoichiometric molybdenum diboride (Mo$_{0.96}$Ti$_{0.04}$)$_{0.8}$B$_{2}$, which exhibits bulk superconductivity below $T_{\rm c}$ = 7.0 K. It is found that…
Greenhouse gas emissions originating from fossil fuel combustion contribute significantly to global warming, and therefore the design of novel materials that efficiently capture CO$_2$ can play a crucial role in solving this challenge.…
The mechanical loss angle of amorphous TiO$_2$-doped GeO$_2$ can be lower than 10$^{-4}$, making it a candidate for Laser Interferometer Gravitational-wave Observatory (LIGO) mirror coatings. Amorphous oxides have complex atomic structures…
Diamond has always been adored as a jewel. Even more fascinating is its outstanding physical properties; it is the hardest material known in the world with the highest thermal conductivity. Meanwhile, when we turn to its electrical…
Carbons are being widely investigated as hydrogen storage material owing to their light weight, fast hydrogen adsorption kinetics and cost effectiveness. However, these materials suffer from low hydrogen storage capacity, particularly at…
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS$_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent…
Based on first principles density functional theory calculations we explored energetics of oxygen reduction reaction over pristine and nitrogen-doped graphene with different amounts of nitrogen doping. The process of oxygen reduction…