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Identifying Hidden Intracell Symmetries in Molecular Crystals and Their Impact for Multiexciton Generation

Journal Article · · Journal of Physical Chemistry Letters
 [1];  [2];  [1]
  1. Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States
  2. Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovot 7610001, Israel

Not provided.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1981925
Journal Information:
Journal of Physical Chemistry Letters, Vol. 13, Issue 3; ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (59)

Excited-State Properties of Molecular Solids from First Principles journal May 2016
Many-body perturbation theory for understanding optical excitations in organic molecules and solids journal March 2018
Introduction:  Organic Electronics and Optoelectronics journal April 2007
Excitons in molecular crystals from first-principles many-body perturbation theory: Picene versus pentacene journal November 2012
Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene journal June 2013
Structural and excited-state properties of oligoacene crystals from first principles journal March 2016
Recent Advances in Singlet Fission journal April 2013
Harnessing singlet exciton fission to break the Shockley–Queisser limit journal October 2017
Lessons from intramolecular singlet fission with covalently bound chromophores journal January 2020
Exciton Fission and Charge Generation via Triplet Excitons in Pentacene/C 60 Bilayers journal September 2010
Ultrafast Dynamics of Exciton Fission in Polycrystalline Pentacene journal August 2011
A transferable model for singlet-fission kinetics journal May 2014
The entangled triplet pair state in acene and heteroacene materials journal July 2017
Vibronic exciton theory of singlet fission. III. How vibronic coupling and thermodynamics promote rapid triplet generation in pentacene crystals journal June 2018
Intermolecular vibrations mediate ultrafast singlet fission journal September 2020
Real-time observation of multiexcitonic states in ultrafast singlet fission using coherent 2D electronic spectroscopy journal October 2015
Emerging Design Principles for Enhanced Solar Energy Utilization with Singlet Fission journal January 2019
Two Birds with One Stone: Tailoring Singlet Fission for Both Triplet Yield and Exciton Diffusion Length journal June 2016
Signatures of Dimensionality and Symmetry in Exciton Band Structure: Consequences for Exciton Dynamics and Transport journal August 2021
Direct Observation of a Charge-Transfer State Preceding High-Yield Singlet Fission in Terrylenediimide Thin Films journal December 2016
Substituent Effects on Singlet Exciton Fission in Polycrystalline Thin Films of Cyano-Substituted Diaryltetracenes journal September 2017
Singlet Fission Involves an Interplay between Energetic Driving Force and Electronic Coupling in Perylenediimide Films journal January 2018
Molecular Packing and Singlet Fission: The Parent and Three Fluorinated 1,3-Diphenylisobenzofurans journal March 2019
Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model journal September 2019
Low-Lying Electronic Excited States of Pentacene Oligomers: A Comparative Electronic Structure Study in the Context of Singlet Fission journal December 2014
The Role of Chromophore Coupling in Singlet Fission journal January 2013
Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation journal January 2021
Microscopic theory of singlet exciton fission. III. Crystalline pentacene journal August 2014
Charge Transfer–Mediated Singlet Fission journal April 2015
Theoretical Modeling of Singlet Fission journal April 2018
Guidance for Mutual Disposition of Chromophores for Singlet Fission journal October 2015
Packing Guidelines for Optimizing Singlet Fission Matrix Elements in Noncovalent Dimers journal October 2017
Singlet Fission: Optimization of Chromophore Dimer Geometry book May 2017
Singlet Fission journal November 2010
Fission of Entangled Spins: An Electronic Structure Perspective journal November 2013
Competing Singlet Fission and Excimer Formation in Solid Fluorinated 1,3-Diphenylisobenzofurans journal December 2021
Interplay between Intermolecular and Intramolecular Singlet Fission in Thin Films of a Covalently Linked Terrylenediimide Dimer journal March 2021
Assessing Zethrene Derivatives as Singlet Fission Candidates Based on Multiple Descriptors journal November 2020
Thermal Annealing of Singlet Fission Microcrystals Reveals the Benefits of Charge Transfer Couplings and Slip-Stacked Packing journal June 2020
Substituent effects on energetics and crystal morphology modulate singlet fission in 9,10-bis(phenylethynyl)anthracenes journal July 2019
Origins of Singlet Fission in Solid Pentacene from an ab initio Green’s Function Approach journal December 2017
Discovery of blue singlet exciton fission molecules via a high-throughput virtual screening and experimental approach journal September 2019
Designing Singlet Fission Candidates from Donor–Acceptor Copolymers journal July 2020
Phenylated Acene Derivatives as Candidates for Intermolecular Singlet Fission journal February 2019
Sensitization of silicon by singlet exciton fission in tetracene journal July 2019
Singlet fission molecules among known compounds: finding a few needles in a haystack journal January 2019
On the possibility of singlet fission in crystalline quaterrylene journal May 2018
Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs journal January 2018
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
Wannier90 as a community code: new features and applications journal January 2020
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal June 2012
Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations journal October 2015
Switching between Coherent and Incoherent Singlet Fission via Solvent-Induced Symmetry Breaking journal October 2019
Impact of exciton delocalization on exciton-vibration interactions in organic semiconductors journal August 2020
Exciton Diffusion in Highly-Ordered One Dimensional Conjugated Polymers: Effects of Back-Bone Torsion, Electronic Symmetry, Phonons and Annihilation journal April 2021
Coherent singlet fission activated by symmetry breaking journal May 2017
Exciton–Phonon Interaction Model for Singlet Fission in Prototypical Molecular Crystals journal April 2019
Advances in Singlet Fission Chromophore Design Enabled by Vibrational Spectroscopies journal October 2020
Vibronic fingerprint of singlet fission in hexacene journal August 2019