Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics

2014 ◽  
Vol 118 (48) ◽  
pp. 27721-27727 ◽  
Author(s):  
Jakoah Brgoch ◽  
Anna J. Lehner ◽  
Michael Chabinyc ◽  
Ram Seshadri
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Main Group ◽  
Band Gaps ◽  
Halide Perovskite

Vibrational spectra of tris(dmit) complexes of main group metals: infrared, Raman and ab initio calculations

2005 ◽  
Vol 61 (11-12) ◽  
pp. 2663-2676 ◽  
Author(s):  
Glaucio Braga Ferreira ◽  
Nadia Maria Comerlato ◽  
James Lewis Wardell ◽  
Eduardo Hollauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Main Group ◽  
Main Group Metals

scholarly journals Vibrational spectra of bis(dmit) complexes of main group metals: IR, Raman and ab initio calculations

2004 ◽  
Vol 15 (6) ◽  
pp. 951-963 ◽  
Author(s):  
Glaucio B. Ferreira ◽  
Nadia M. Comerlato ◽  
James L. Wardell ◽  
Eduardo Hollauer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Main Group ◽  
Main Group Metals

scholarly journals Study on A-Site Compositional Mixing for the Shear Coating Process of FA-Based Lead Halide Perovskites

2021 ◽  
Vol 59 (5) ◽  
pp. 321-328
Author(s):  
Hansol Kim ◽  
Hyewon Gu ◽  
Minju Song ◽  
Choong-Heui Chung ◽  
Yong-Jun Oh ◽  
...  
Keyword(s):  
Thin Film ◽  
Thin Films ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Perovskite Solar Cells ◽  
Future Research ◽  
Coating Process ◽  
Lead Iodide ◽  
Halide Perovskites ◽  
Halide Perovskite

Halide perovskite solar cells have been attracting tremendous attention as next-generation solar cell materials because of their excellent optical and electrical properties. Formamidinium lead tri-iodide (FAPbI3) exhibits the narrowest band gap among lead iodide perovskites and shows excellent thermal and chemical stability, also. However, the large-area coating of FAPbI3 needed for commercialization has not been successful because of the instability of the black phase of FAPbI3 at ambient temperature. This study presents a compositional engineering direction to control the polymorph of the FAPbI3 thin film for the shear coating processes, without halide mixing. By adopting a hot substrate above 100 oC, our shear coating process can produce the black phase FA-based halide perovskites without halide mixing. We carefully investigate the Cs-FA and MA-FA mixed lead iodide perovskites’ phase stability by combining the study with thin-film fabrication and ab initio calculations. Cs-FA mixing shows promising behaviors for stabilizing α-FAPbI3 (black phase) compared with MA-FA. Stable FA-rich perovskite films cannot be achieved via shear coating processes with MA-FA mixing. Ab initio calculations revealed that Cs-FA mixing is excellent for inhibiting phase decomposition and water incorporation. This study is the first report that FA-based halide perovskite thin films can be made with the shear coating process without MA-Br mixing. We reveal the origin of the stable film formation with Cs-FA mixing, and present future research directions for fabricating FA-based perovskite thin films using shear coating.

High-Level Ab Initio Calculations of Intermolecular Interactions: Heavy Main-Group Element π-Interactions

2018 ◽  
Vol 24 (40) ◽  
pp. 10238-10245 ◽  
Author(s):  
Małgorzata Krasowska ◽  
Wolfgang B. Schneider ◽  
Michael Mehring ◽  
Alexander A. Auer
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Main Group ◽  
Group Element ◽  
Π Interactions ◽  
Main Group Element ◽  
High Level

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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