Journal ArticleDOI
Expanded Theory of H- and J-Molecular Aggregates: The Effects of Vibronic Coupling and Intermolecular Charge Transfer.
TLDR
This review outlines advances made in understanding the relationship between aggregate structure and photophysics when vibronic coupling and intermolecular charge transfer are incorporated.Abstract:
The electronic excited states of molecular aggregates and their photophysical signatures have long fascinated spectroscopists and theoreticians alike since the advent of Frenkel exciton theory almost 90 years ago. The influence of molecular packing on basic optical probes like absorption and photoluminescence was originally worked out by Kasha for aggregates dominated by Coulombic intermolecular interactions, eventually leading to the classification of J- and H-aggregates. This review outlines advances made in understanding the relationship between aggregate structure and photophysics when vibronic coupling and intermolecular charge transfer are incorporated. An assortment of packing geometries is considered from the humble molecular dimer to more exotic structures including linear and bent aggregates, two-dimensional herringbone and “HJ” aggregates, and chiral aggregates. The interplay between long-range Coulomb coupling and short-range charge-transfer-mediated coupling strongly depends on the aggregate ...read more
Citations
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Journal ArticleDOI
Aggregation-Induced Emission (AIE): A Historical Perspective.
TL;DR: This Essay discusses the AIE phenomenon from a broader perspective, with an emphasis on early observations related to AIE made long before the term was coined, with a focus on cyanine dyes such as thiazole orange or its dimers.
Journal ArticleDOI
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials.
Tammie Nelson,Alexander J. White,Josiah A. Bjorgaard,Andrew E. Sifain,Andrew E. Sifain,Yu Zhang,Benjamin Nebgen,Sebastian Fernandez-Alberti,Dmitry Mozyrsky,Adrian E. Roitberg,Sergei Tretiak +10 more
TL;DR: This Review will describe recent theoretical advances including treatment of electronic decoherence in surface-hopping methods, the role of solvent effects, trivial unavoided crossings, analysis of data based on transition densities, and efficient computational implementations of these numerical methods.
Journal ArticleDOI
Machine Learning for Electronically Excited States of Molecules.
TL;DR: In this article, a review of machine learning for excited states of molecules is presented, focusing on not only how machine learning is employed to speed up such excited-state simulations but also how this branch of artificial intelligence can be used to advance this exciting research field in all its aspects.
Journal ArticleDOI
Charge Separation from an Intra-Moiety Intermediate State in the High-Performance PM6:Y6 Organic Photovoltaic Blend
TL;DR: It is reported that the hole transfer channel of photocharge generation is mediated by an intra-moiety excited state in a blend of donor polymer PM6 and NFA Y6 using broadband transient absorption (TA) spectroscopy, suggesting that manipulating the interplay between intra-Moiety and interfacial excited species can provide a promising route for further improving device performance.
Journal ArticleDOI
Molecular polaritons for controlling chemistry with quantum optics
TL;DR: The basic physical principles and consequences of strong light-matter coupling common to molecular ensembles embedded in UV-visible or infrared cavities are described and the competition between the collective cooperative dipolar response of a molecular ensemble and local dynamical processes that molecules typically undergo are discussed.
References
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A theoretical study of crystallochromy. quantum interference effects in the spectra of perylene pigments
Peter M. Kazmaier,Roald Hoffmann +1 more
TL;DR: In this article, the authors explored the crystallochromy of perylene pigments using tight-binding extended Hiickel calculations on a one-dimensional infinite stack of perylenes as a function of transverse and longitudinal offset.
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Alkylated dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophenes (Cn-DNTTs): Organic semiconductors for high-performance thin-film transistors
Myeong Jin Kang,Iori Doi,Hiroki Mori,Eigo Miyazaki,Kazuo Takimiya,Masaaki Ikeda,Hirokazu Kuwabara +6 more
TL;DR: Among the many semiconducting materials evaluated in the TFT confi guration, pentacene is the best as it shows the highest fi eld-effect mobility ( > 3.0 cm 2 V − 1 s − 1 ).
Journal ArticleDOI
Excitons in conjugated oligomer aggregates, films, and crystals.
TL;DR: Many of the salient photophysical properties displayed by OPVn and OTn solid phases, including the large Davydov splitting, the rich variety of peaks due to vibronic coupling in both absorption and emission, and the unusual behavior of the emission origin, are accounted for in a model including excitonic coupling between molecules, linear exciton-phonon coupling, and disorder.
Journal ArticleDOI
Fluorescent J-Aggregates of Core-Substituted Perylene Bisimides: Studies on Structure−Property Relationship, Nucleation−Elongation Mechanism, and Sergeants-and-Soldiers Principle
TL;DR: A cooperative nucleation-elongation mechanism applies for the aggregation of the present assemblies as revealed by concentration-dependent UV/vis absorption studies with the chiral PBI 1e, providing equilibrium constants for dimerization (= nucleation) of K(2) = 13 +/- 11 L mol(-1) and for elongation of K = 2.3 +/- 0.1 x 10(6) L mol−1 in methylcyclohexane (MCH).
Journal ArticleDOI
Exciton fission and charge generation via triplet excitons in pentacene/C60 bilayers.
Akshay Rao,Mark W. Wilson,Justin M. Hodgkiss,Sebastian Albert-Seifried,Heinz Bässler,Richard H. Friend +5 more
TL;DR: It is shown that charge generation primarily occurs 2-10 ns after photoexcitation, which supports a model where charge is generated following the slow diffusion of triplet excitons to the heterojunction.