Search Results for author: Caterina Cocchi

Found 3 papers, 0 papers with code

LayerPCM: An implicit scheme for dielectric screening from layered substrates

no code implementations12 Mar 2021 Jannis Krumland, Gabriel Gil, Stefano Corni, Caterina Cocchi

We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the electrostatic interactions between molecules and multilayered dielectric substrates on which they are physisorbed.

Materials Science Chemical Physics

Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionals

no code implementations12 Jan 2021 Holger-Dietrich Saßnick, Caterina Cocchi

To address this essential point, we systematically analyze the performance of three popular approximations of $v_{xc}$ (PBE, SCAN, and HSE06) on the structural and electronic properties of bulk Cs$_3$Sb and Cs$_2$Te, two representative materials of Cs-based semiconductors employed in photocathode applications.

Band Gap Materials Science

Fingerprints of Iodoplumbate Chains in the Optical Absorption of Lead-Halide Perovskite Solution Precursors

no code implementations15 Dec 2020 Ana M. Valencia, Oleksandra Shargaieva, Richard Schier, Eva Unger, Caterina Cocchi

Solvent-solute interactions in precursor solutions of lead halide perovskites (LHP) critically impact the quality of solution-processed materials, as they lead to the formation of a variety of polyiodide plumbates that act as building blocks for LHP.

Materials Science

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