Title: Influence of the crystal packing in singlet fission: one step beyond the gas phase approximation

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI: https://doi.org/10.1039/D1CP00298H · OSTI ID:1782957

Singlet fission (SF), a multiexciton generation process, has been proposed as an alternative to enhance the performance of solar cells.

Sponsoring Organization:
USDOE; USDOE Office of Science (SC)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1782957
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 26 Vol. 23; ISSN 1463-9076; ISSN PPCPFQ
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

References (79)

QM/MM Methods for Biomolecular Systems journal January 2009
Pentacene Dimers as a Critical Tool for the Investigation of Intramolecular Singlet Fission journal March 2018
Theoretical Study on Singlet Fission Dynamics in Pentacene Ring‐Shaped Aggregate Models with Different Configurations journal July 2020
Guidance for Mutual Disposition of Chromophores for Singlet Fission journal October 2015
Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation journal June 2015
Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects: Quantum Master Equation Approach to Singlet Fission Dynamics in Pentacene Linear Aggregate Models: Size Dependences of Excitonic Coupling Effects journal September 2018
Theory and calculation for the electronic coupling in excitation energy transfer journal August 2013
Editorial journal December 2016
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects journal February 1981
Singlet Fission: Optimization of Chromophore Dimer Geometry book May 2017
Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems journal April 2016
Theoretical Modeling of Singlet Fission journal April 2018
Benchmarking Excited-State Calculations Using Exciton Properties journal January 2018
OpenMolcas: From Source Code to Insight journal September 2019
Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction journal April 2020
Charge Separation and Charge Transfer in the Low-Lying Excited States of Pentacene journal October 2020
Singlet Fission in Perylenediimide Dimers journal October 2018
First-Principle Characterization for Singlet Fission Couplings journal May 2015
Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube journal October 2015
Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene journal March 2017
The Role of Chromophore Coupling in Singlet Fission journal January 2013
The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory journal April 2013
Singlet Exciton Fission Photovoltaics journal April 2013
Molecular Understanding of Organic Solar Cells: The Challenges journal November 2009
Singlet Fission journal November 2010
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
  • Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541 https://doi.org/10.1021/ct200866d
journal February 2012
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations journal July 2012
Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates journal November 2014
Singlet Fission for Dye-Sensitized Solar Cells:  Can a Suitable Sensitizer Be Found? journal December 2006
High Triplet Yield from Singlet Fission in a Thin Film of 1,3-Diphenylisobenzofuran journal November 2010
Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets journal December 2011
The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission journal April 2014
Mechanism of Singlet Fission in Thin Films of 1,3-Diphenylisobenzofuran journal May 2014
Seeking Small Molecules for Singlet Fission: A Heteroatom Substitution Strategy journal August 2014
Exploiting Excited-State Aromaticity To Design Highly Stable Singlet Fission Materials journal August 2019
Singlet Fission Rate: Optimized Packing of a Molecular Pair. Ethylene as a Model journal September 2019
Strategies for Design of Potential Singlet Fission Chromophores Utilizing a Combination of Ground-State and Excited-State Aromaticity Rules journal February 2020
A Simple Kinetic Model for Singlet Fission: A Role of Electronic and Entropic Contributions to Macroscopic Rates journal February 2014
Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran journal May 2014
Thermodynamic Limit of Exciton Fission Solar Cell Efficiency journal September 2012
Maximizing Singlet Fission by Intermolecular Packing journal September 2014
Singlet Exciton Fission-Sensitized Infrared Quantum Dot Solar Cells journal January 2012
Extinction risk from climate change journal January 2004
A transferable model for singlet-fission kinetics journal May 2014
Endothermic singlet fission is hindered by excimer formation journal January 2018
Spatial separation of triplet excitons drives endothermic singlet fission journal March 2020
Semiconductor/biomolecular composites for solar energy applications journal January 2011
Excitons in poly(para phenylene vinylene): a quantum-chemical perspective based on high-level ab initio calculations journal January 2016
Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals journal January 2019
Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states journal January 2019
Singlet fission molecules among known compounds: finding a few needles in a haystack journal January 2019
Optimal arrangements of 1,3-diphenylisobenzofuran molecule pairs for fast singlet fission journal January 2019
Charge‐Transfer Exciton State and Energy Levels in Tetracene Crystal journal November 1965
Solar conversion efficiency of photovoltaic and photoelectrolysis cells with carrier multiplication absorbers journal October 2006
The fragment spin difference scheme for triplet-triplet energy transfer coupling journal August 2010
Excited state dynamics in solid and monomeric tetracene: The roles of superradiance and exciton fission journal October 2010
The nature of singlet excitons in oligoacene molecular crystals journal May 2011
Enhanced external quantum efficiency in an organic photovoltaic cell via singlet fission exciton sensitizer journal September 2012
Microscopic theory of singlet exciton fission. II. Application to pentacene dimers and the role of superexchange journal March 2013
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism journal July 2014
New tools for the systematic analysis and visualization of electronic excitations. II. Applications journal July 2014
Microscopic theory of singlet exciton fission. III. Crystalline pentacene journal August 2014
Collective aspects of singlet fission in molecular crystals journal July 2015
Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters journal November 2015
Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene journal June 2017
Structure and photophysics of indigoids for singlet fission: Cibalackrot journal November 2019
GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems journal February 2020
TheoDORE: A toolbox for a detailed and automated analysis of electronic excited state computations journal February 2020
Modern quantum chemistry with [Open]Molcas journal June 2020
Explorative computational study of the singlet fission process journal April 2012
Singlet fission in tetracene: an excited state analysis journal May 2020
From natural to artificial photosynthesis journal April 2013
Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures journal November 2014
Coexistence of Exciton Fission and Fusion in Tetracene Crystals journal January 1970
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field journal April 2012
Effect of Magnetic Field on the Fluorescence of Tetracene Crystals: Exciton Fission journal March 1969
Charge Transfer–Mediated Singlet Fission journal April 2015
Recent Advances in Singlet Fission journal April 2013
Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures journal May 2008