Based on two-component relativistic atomic calculations, a free electron density function (EDF) library has been developed for nearly all the known ECPs of the elements Li (Z = 3) up to Ubn (Z = 120), which can be interfaced into modern quantum chemistry programs to save the .wfx wavefunction file. The applicability of this EDF library is demonstrated by the analyses of the quantum theory of atoms in molecules (QTAIM) and other real space functions on HeCuF, PtO42+, OgF , and TlCl (DMSO) . When a large-core ECP is used, it shows that the corrections by EDF may significantly improve the properties of some density-derived real space functions, but they are invalid for the wavefunction-depending real space functions. To classify different chemical bonds and especially some nonclassical interactions, a list of universal criteria has also been proposed. © 2018 Wiley Periodicals, Inc.

Over the past decade, organic–inorganic hybrid perovskite solar cells (PVSCs) have shown unprecedented growth in power conversion efficiency (PCE) from 3.8% to 25.7%. However, intrinsic thermal instability and lead toxicity are obstacles limiting its large–scale commercialization. Thus, all-inorganic CsSnI3 perovskite has drawn remarkable interest owing to its nontoxicity, excellent thermal stability, low-cost fabrication, and spectacular photoelectric characteristics, including ideal bandgap range, long carrier lifetime, and large absorption coefficient. Many studies have shown that the device performances are closely related to the morphology and crystallinity of perovskite films. In this review, the physical properties of CsSnI3 perovskite are summarized. Furthermore, this review primarily narrates the recent progress in optimizing the morphology by various strategies such as additive engineering, composition regulation, and deposition techniques, emphasizing their effects on grain sizes, film uniformity, grain boundary, and defect passivation.

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