Tendencies toward local atomic ordering in (A,A′)(B,B′)O3−δ mixed composition perovskites are modeled to explore their influence on thermodynamic, transport, and electronic properties. In particular, dopants and defects within lanthanum chromate perovskites are studied under various simulated redox environments. (La1−x ,Srx)(Cr1−y ,Fey)O3−δ (LSCF) and (La1−x ,Srx)(Cr1−y ,Ruy)O3−δ (LSCR) are mod...

Engineering the electronic properties of transition metal phosphides has shown great effectiveness in improving their intrinsic catalytic activity for the hydrogen evolution reaction (HER) in water splitting applications. Herein, we report for the first time, the creation of Fe vacancies as an approach to modulate the electronic structure of iron phosphide (FeP). The Fe vacancies were produced ...

Zinc represents the most effective and economic corrosion protection especially for steel base materials. Improved corrosion resistance can be achieved by alloying zinc with small amounts (around 1 Yo) of transition metal elements like Co, Ni and Fe. Zn-Fe and Zn-Co alloys containing up to 1.5 Yo of the transition metal were plated using an alkaline and acidic electrolyte respectively. Zn-Ni al...

Metal sulphides constitute cheap, naturally abundant, and environmentally friendly materials for energy storage applications chemistry. In particular, iron (II) monosulphide (FeS, mackinawite) is a material of relevance in theories the origin life heterogenous catalytic conversion carbon dioxide (CO2) towards small organic molecules. natural mackinawite, Fe often substituted by other metals, ho...

Nickel cobalt phosphide (NiCoP) is emerging as a potential electrocatalyst towards oxygen reduction reaction (ORR) and evolution (OER). However, its ORR/OER activities are sluggish. Here, we investigated the roles of iron dopants in Fe-doped NiCoP (Fe–NiCoP) order to boost kinetics. The density functional theory (DFT) calculations reveal that Fe dopant effectively modulates electron conductivit...

The retarded dopant diffusion in Si nanostructures is investigated using the first principles calculation. It is presented that weak dopant-dopant interaction energy (DDIE) in nanostructures is responsible for the suppressed dopant diffusion in comparison with that in bulk Si. The DDIE is significantly reduced as the diameter of the Si nanowire becomes smaller. The mechanical softening and quan...

Current dopant diffusion theory is based on dopant-point-defect interaction, and assumes that the number of dopant-defect pairs is much smaller than the unpaired dopant concentration. In cases where a large number of excess defects are created from implantation damage, this may no longer be a valid assumption. A new derivation of the dopant and defect equations is presented which is valid for a...

The absence of a direct-to-indirect band gap transition in ReS2 when going from the monolayer to bulk makes it special among the other semiconducting transition metal dichalcogenides. The functionalization of this promising layered material emerges as a necessity for the next generation technological applications. Here, the structural, electronic, and magnetic properties of substitutionally dop...

Abstract The properties of hybrid ferroelectric (FE) and antiFE (AFE) films integrated in a single capacitor stack is reported. lamination (4 × 5 nm) or (2 10 using an Alumina (Al 2 O 3 ) interlayer, material type (Si‐doped HfO (HSO) Zr doped (HZO)), precursor condition (TEMA‐Hf Hf/ZrCl 4 ), dopant concentration (Si Zr) are investigated for laminate properties. Optimized FE (higher P r lower fr...

it has been recently shown that manufacturing p-n-junctions, field-effect and bipolar transistors, thyristors in a multilayer structure by diffusion or ion implantation with the optimization of dopant and/or radiation defects leads to increase the sharpness of p-n-junctions (both single p-n-junctions and p-n-junctions framework their system). due to the optimization, one can also obtain increas...