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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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JoVE Journal Chemistry
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

DOI:
10.3791/60598-v

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08:04 min

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May 27, 2020

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, , , ,
1Department of Chemistry and Biochemistry,California State University, East Bay, 2Department of Chemistry and Chemical Biology,University of California, Merced

Chapters

  • 00:04Introduction
  • 00:57Multi-Molecular System Splitting and Generating Ground State Point Charges
  • 02:44Excitation Energy and Transition Density Calculation
  • 03:52Excitation Energy Extraction, Excitonic Coupling Calculation, and Excitonic Hamiltonian Setup
  • 06:28Results: Representative Structure and Calculated Spectrum for an Aggregate of Six YLD 124 Molecules
  • 07:20Conclusion

Summary

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Here, we present a protocol for parametrizing a tight-binding excitonic Hamiltonian for calculating optical absorption spectra and optoelectronic properties of molecular materials from first-principles quantum chemical calculations.

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Excitonic HamiltoniansOptical Absorption SpectraOptoelectronic PropertiesMolecular AggregatesMolecular SolidsQuantum Chemical CalculationsPhotovoltaic CellsOptical SwitchesFiber Optic CommunicationsGetMonomers.pyChargeOptions.txtGaussian Density Functional TheoryLong Range Corrected Density FunctionalGetCHelpG.py

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