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
Morphology effectively controls singlet-triplet exciton relaxation and charge transport in organic semiconductors.
Verner Thorsmolle,Verner Thorsmolle,Richard D. Averitt,Richard D. Averitt,Jure Demsar,Jure Demsar,Jure Demsar,Darryl L. Smith,Sergei Tretiak,Richard L. Martin,X. Chi,X. Chi,B. K. Crone,A. P. Ramirez,A. P. Ramirez,A. J. Taylor +15 more
TL;DR: The results demonstrate the central role of crystallinity and purity in photogeneration processes and will constrain the design of future photovoltaic devices.
Journal ArticleDOI
Exciton Transport in Molecular Aggregates – From Natural Antennas to Synthetic Chromophore Systems
TL;DR: In this article, a review summarizes the theoretical background of the nature of the electronically excited states of molecular aggregates, and a brief overview is provided over experimental techniques that allow to study the properties of excitons in molecular aggregation.
Journal ArticleDOI
The lowest energy Frenkel and charge-transfer excitons in quasi-one-dimensional structures: application to MePTCDI and PTCDA crystals
TL;DR: In this article, the exciton states in quasi-one-dimensional organic crystals with strong orbital overlap between neighboring molecules were considered and a Hamiltonian model was proposed to explain the main features of the low temperature absorption spectra.
Journal ArticleDOI
Interchain interactions in conjugated materials: The exciton model versus the supermolecular approach
TL;DR: In this paper, the authors applied quantum-chemical techniques to describe the description of electronic excitations in interacting conjugated chains and examined cofacial dimers formed by linear polyene chains of various lengths and used two strategies to compute the exciton coupling energy.
Journal ArticleDOI
Excited singlet states of covalently bound, cofacial dimers and trimers of perylene-3,4:9,10-bis(dicarboximide)s.
Jovan M. Giaimo,Jenny V. Lockard,Louise E. Sinks,Amy M. Scott,Thea M. Wilson,Michael R. Wasielewski +5 more
TL;DR: The photophysics of a series of covalent, cofacially oriented, pi-stacked dimers and trimers of PDI and 1,7-bis(3',5'-di-t-butylphenoxy)perylene-3,4:9,10-bis (dicarboximide) (PPDI) were characterized and suggest that structural distortions that accompany formation of the trimers are sufficient to confine the electronic interaction on two chrom