no code implementations • 15 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
no code implementations • 12 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
no code implementations • 12 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