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Fingerprints of Iodoplumbate Chains in the Optical Absorption of Lead-Halide Perovskite Solution Precursors
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
Electronic Structure of Cesium-based Photocathode Materials from Density Functional Theory: Performance of PBE, SCAN, and HSE06 functionals
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
LayerPCM: An implicit scheme for dielectric screening from layered substrates
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
