Journal Article10.1039/d3tc00507k
Atomistic modeling of metal-ligand chirality transfer and chiroptical properties of lead and tin hybrid perovskites
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TL;DR: In this paper , a model of chiral hybrid perovskites is studied by ab initio molecular dynamics, projected density of states, TD-DFT and ECD spectra calculations to clarify how the chiral bias affects the inorganic octahedra.
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Abstract: Models of chiral hybrid perovskites are studied by ab initio molecular dynamics, projected density of states, TD-DFT and ECD spectra calculations to clarify how the chiral bias affects the inorganic octahedra and how it differs in lead and tin cases.
read more
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Citations
Remote chirality transfer in low-dimensional hybrid metal halide semiconductors
Md Azimul Haque,Andrew Grieder,Steven P. Harvey,Roman Brunecky,Jiselle Y. Ye,Bennett Addison,Junxiang Zhang,Yifan Dong,Yi Xie,Matthew P. Hautzinger,Heshan Hewa Walpitage,Kai Zhu,Jeffrey L. Blackburn,Z. Valy Vardeny,David B. Mitzi,Joseph J. Berry,Seth R. Marder,Yuan Ping,Matthew C. Beard,Joseph M. Luther +19 more
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Calculating the Circular Dichroism of Chiral Halide Perovskites: A Tight-Binding Approach.
TL;DR: Calculating the circular dichroism (CD) of chiral halide perovskites is challenging due to the need to go beyond electric dipole transitions. A DFT-parametrized tight-binding model is presented to calculate CD, revealing the structural helicity within the metal halide layers as the primary determinant of CD.
The role of halogens in structural diversity and chirality enhancement of 1D chiral hybrid metal halides
Jingmeng Zhang,Xiang‐Bin Han,Wei Wang,Ming‐Liang Jin,Chang‐Qing Jing,Chao‐Yang Chai,Chengdong Liu,Wen Zhang +7 more
TL;DR: The role of halogens in structural diversity and chirality enhancement of 1D chiral hybrid metal halides is explored. The study establishes a model system to understand the relationships between halogens and structural diversity, helicity, and chirroptical activity.
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Understanding and Controlling the Photoluminescence Line Shapes of 2D Perovskites with Chiral Methylbenzylammonium-Based Cations
Lucas Scalon,Arianne New,Z M Ge,Navendu Mondal,Raquel Dantas Campos,Claudio Quarti,David Beljonne,A. F. Nogueira,Artem A. Bakulin,Yana Vaynzof +9 more
TL;DR: Researchers investigate chiral 2D perovskites with methylbenzylammonium cations, discovering that introducing a methoxy group mitigates 1D phase formation, resulting in narrower, more symmetric emission bands and improved photoluminescence quantum yield.
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Exploring Rashba Spin-Splitting and Optoelectronic Properties in Lead-Free 2D Chiral hybrid Perovskite (R-/S-/racemic-NEA)2SnI4 Materials
Abdesslem Jedidi,Shatha M. Alamri,Saadullah G. Aziz,Souraya Goumri‐Said,Mohammed Benali Kanoun +4 more
References
Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
TL;DR: Two organolead halide perovskite nanocrystals were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectrochemical cells, which exhibit strong band-gap absorptions as semiconductors.
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TL;DR: A low-cost, solution-processable solar cell, based on a highly crystalline perovskite absorber with intense visible to near-infrared absorptivity, that has a power conversion efficiency of 10.9% in a single-junction device under simulated full sunlight is reported.
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TL;DR: Lasing performance, coupled with the facile solution growth of single-crystal nanowires and the broad stoichiometry-dependent tunability of emission colour, makes lead halide perovskites ideal materials for the development of nanophotonics, in parallel with the rapid development in photovoltaics from the same materials.
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TL;DR: An efficient screening technique to take advantage of the fast spatial decay of the short range Hartree-Fock (HF) exchange used in the Heyd-Scuseria-Ernzerhof (HSE) screened Coulomb hybrid density functional makes HSE an attractive choice for calculations of all types of solids.
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