Materials are needed to preferentially remove heavy metal pollutants from waste streams. Here, atomic scale simulation, based on density functional theory, is used predict encapsulation energies and electronic structures of the one-dimensional yttrium silicide electride (Y5Si3:e–) hosting metals such as zinc (Zn), cadmium (Cd), mercury (Hg), chromium (Cr), nickel (Ni), copper (Cu), or lead (Pb)...

Silicide-based materials are among the most promising candidates for a mass manufacturing of thermoelectric devices allowing converting waste heat into electricity in medium temperature range (250–500 °C), as they formed from abundant, low cost and non-toxic elements while exhibiting good properties. In order to manage detrimental mismatch thermal expansion coefficients between n p-type constit...

Advancements in nanotechnology have created the need for efficient means of communication of electrical signals to nanostructures, which can be addressed using low resistance contacts. In order to study and estimate the resistance of such contacts or the resistance posed by the interface(s) in such contacts, accurate test structures and evaluation techniques need to be used. The resistance pose...

Epitaxial Ni(Pt)Si2-y (y<1) films readily grow upon thermal treatment of 2-nm thick Ni and Ni0.96Pt0.04 films deposited on Si(001). For annealing at 500 o C, the films are 5.4-5.6 nm thick with 61-70 μΩcm in resistivity. At 750 o C, the epitaxial Ni(Pt)Si2-y films become 6.1-6.2 nm thick with a resistivity of 42-44 μΩcm. Structural analysis reveals twins, facet wedges, and thickness inhomogeiti...