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First-Principle Calculations of the Band Shapes of Singlet–Triplet Transitions  [2016]

Velardo, Amalia Borrelli, Raffaele Peluso, Andrea Capobianco, Amedeo

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Abstract
Kubo’s generating function approach has been employed for simulating from first principles the spectral band shapes of singlet–triplet transitions of some aromatic compounds, representative for their rigid structures and aromatic characters of those used in solid-state optoelectronic devices. That approach yields Franck–Condon weighted densities of states in excellent agreement with experimental results, opening the way for reliable calculations of the rates of nonradiative singlet–triplet transitions, an important step for the in silico optimization of the molecular structure of dyes for solar energy conversion cells and for light-emitting diodes.
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Other subjects

  • solar energy
  • aromatic compounds
  • chemical structure
  • energy conversion
  • dyes
  • light emitting diodes

From the journal

The Journal of Physical Chemistry C

ISSN : 1932-7455

Other information

Language : English

Type : Journal Article

In AGRIS since : 2018

Volume : 120

Issue : 43

Extent : 24605-24614

Publisher : American Chemical Society

All titles :

" First-Principle Calculations of the Band Shapes of Singlet–Triplet Transitions "