Lone-pair effect on carrier capture in Cu2ZnSnS4solar cells
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چکیده
منابع مشابه
Lone pair effect in thallium(I) macrocyclic compounds.
The role of the inert (lone) pair of electrons in thallium(I) salts is studied by comparison of the compounds [Tl@18-crown-6]+ X- (X = TlI4, ClO4) and [K@18-crown-6]+ ClO4-. In contrast to common introductory chemistry textbook opinions, the paradigm that s-p hybridization is a prerequisite for an inert electron pair to become stereochemically active in compounds of the heavier main group eleme...
متن کاملStudy of lone pair description in molecules by the modified delocalized floating spherical Gaussian orbital method.
This research has been carried out to study and find a rather general description for a lone pairorbital in molecules. Since the orbital parameters must be manageable in advance, and correctgeometry of the molecule (bond lengths) is depend on the appropriate lone pair description; theFSGO method including optimization has been used to obtain orbital parameters and energy. Theproposed models for...
متن کاملLone pair effect, structural distortions, and potential for superconductivity in Tl perovskites.
Drawing the analogy to BaBiO3, we investigate via ab initio electronic structure calculations potential new superconductors of the type ATlX3 with A = Rb and Cs and X = F, Cl, and Br, with a particular emphasis on RbTlCl3. On the basis of chemical reasoning, supported by the calculations, we show that Tl-based perovskites have structural and charge instabilities driven by the lone pair effect, ...
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متن کاملMolecular electrostatics for probing lone pair-π interactions.
An electrostatics-based approach has been proposed for probing the weak interactions between lone pair containing molecules and π deficient molecular systems. For electron-rich molecules, the negative minima in molecular electrostatic potential (MESP) topography give the location of electron localization and the MESP value at the minimum (Vmin) quantifies the electron-rich character of that reg...
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ژورنال
عنوان ژورنال: Journal of Materials Chemistry A
سال: 2019
ISSN: 2050-7488,2050-7496
DOI: 10.1039/c8ta10130b