5 papers · 1 filter
Huge hole injection in tungsten dichalcogenide heterostructures without electric gating: a DFT study
Dawid Ciszewski, Wojciech Grochala
Van der Waals heterostructures based on transition metal dichalcogenides, TMDs, provide a versatile platform for tailoring electronic properties through interlayer charge transfer,…
Chemical capacitor: its concept, functionalities and limits
Åukasz WolaÅski, Dawid Ciszewski, Piotr Szkudlarek +2
We use density functional theory calculations to study simple but diverse stoichiometries within the novel chemical capacitor (CC) setup. We look at main effects occurring in this…
Magnetic interactions as a pivotal determinant in stabilizing a novel AgIIAgIIIF5 polymorph with high spin AgIII
Daniel Jezierski, Wojciech Grochala
Based on theoretical calculations, we introduce a new AgIIAgIIIF5 monoclinic polymorph with a rare high spin AgIII. Our analysis of the experimental xray diffraction data available…
How orbitals and oxidation states determine apparent topographies in scanning tunneling microscopy: the case of fluorine on silver surfaces
Adrián Gómez Pueyo, JazmÃn Aragón Sánchez, Ilya Degtev +11
We use density functional theory calculations to characterize the early stages of fluorination of silver's (100) and (110) surfaces. In the Ag(100) surface, the hollow site is the…
Controlling Orbital Ordering of Intergrowth Structures with Flat [Ag(II)F2] Layers to Mimic Oxocuprates(II)
Daniel Jezierski, Jose Lorenzana, Wojciech Grochala
Based on the Density Functional Theory calculations, we propose a new pathway toward compounds featuring flat [AgF2] layers which mimic [CuO2] layers in high-temperature oxocuprate…