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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Journal ArticleDOI
Polarons, localization, and excitonic coherence in superradiance of biological antenna complexes
TL;DR: In this paper, a real-space formulation of time-resolved fluorescence of molecular aggregates is developed using the one-exciton density matrix ρ(t) of the optically driven system.
Journal ArticleDOI
The entangled triplet pair state in acene and heteroacene materials.
Chaw-Keong Yong,Andrew J. Musser,Andrew J. Musser,Sam L. Bayliss,Steven Lukman,Hiroyuki Tamura,Olga Bubnova,Rawad K. Hallani,Aurélie Meneau,Roland Resel,Munetaka Maruyama,Shu Hotta,Laura M. Herz,David Beljonne,John E. Anthony,Jenny Clark,Henning Sirringhaus +16 more
TL;DR: This work uses a range of organic semiconductors that undergo singlet exciton fission to reveal the photophysical properties of entangled triplet-pair states and finds that the triplet pair is bound with respect to free triplets with an energy that is largely material independent (∼30 meV).
Journal ArticleDOI
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene
TL;DR: In this article, the average electron-hole distance and the degree of charge-transfer character within low-energy optical excitations in solid-state pentacene have been quantified using first-principles calculations based on density functional theory and manybody perturbation theory.
Journal ArticleDOI
Multiple Exciton Coherence Sizes in Photosynthetic Antenna Complexes viewed by Pump−Probe Spectroscopy
TL;DR: In this paper, a microscopic definition of the exciton mean free path (Lf) and localization size (Lρ) is given in terms of the off-diagonal elements of the green function and density matrix, respectively.
Journal ArticleDOI
Utilizing redox-chemistry to elucidate the nature of exciton transitions in supramolecular dye nanotubes
Dorthe M. Eisele,Craig W. Cone,Erik A. Bloemsma,S. M. Vlaming,C. G. F. van der Kwaak,Robert J. Silbey,Moungi G. Bawendi,Jasper Knoester,Jürgen P. Rabe,D.A. Vanden Bout +9 more
TL;DR: In this paper, a model system consisting of two concentric cylindrical dye aggregates in a light-harvesting nanotube was studied and the authors were able to unambiguously determine the supramolecular origin of the observed excitonic transitions.