How accurate are energies of HOMO and LUMO levels in small-molecule organic semiconductors determined from cyclic voltammetry or optical spectroscopy?. Sworakowski, J. Synthetic Metals, 235:125–130, 2018. Paper doi abstract bibtex Examined are relations between the energies of the transport gaps (i.e., the gaps determined by UPS/IPES measurements and taken for ‘true’ HOMO-LUMO gaps), and the electrochemical gaps (determined from CV experiments) and optical gaps (determined from UV-VIS optical spectroscopy). The statistics, based on literature data for several small (non-polymeric) molecules, shows that, on average, the electrochemical measurements underestimate the gap energies by ca. 16%, and the optical gap is smaller than the transport gap by ca. 37%. These differences seriously affect the accuracy of determination of energies of HOMO and LUMO levels by indirect methods. The concordance with the results obtained from the UPS/IPES measurements can be improved by using correction factors put forward in the present paper.
@article{sworakowski_how_2018,
title = {How accurate are energies of {HOMO} and {LUMO} levels in small-molecule organic semiconductors determined from cyclic voltammetry or optical spectroscopy?},
volume = {235},
issn = {0379-6779},
url = {https://www.sciencedirect.com/science/article/pii/S0379677917303041},
doi = {https://doi.org/10.1016/j.synthmet.2017.11.013},
abstract = {Examined are relations between the energies of the transport gaps (i.e., the gaps determined by UPS/IPES measurements and taken for ‘true’ HOMO-LUMO gaps), and the electrochemical gaps (determined from CV experiments) and optical gaps (determined from UV-VIS optical spectroscopy). The statistics, based on literature data for several small (non-polymeric) molecules, shows that, on average, the electrochemical measurements underestimate the gap energies by ca. 16\%, and the optical gap is smaller than the transport gap by ca. 37\%. These differences seriously affect the accuracy of determination of energies of HOMO and LUMO levels by indirect methods. The concordance with the results obtained from the UPS/IPES measurements can be improved by using correction factors put forward in the present paper.},
journal = {Synthetic Metals},
author = {Sworakowski, Juliusz},
year = {2018},
keywords = {Cyclic voltammetry, Electrochemical gap, HOMO and LUMO levels, Optical gap, Organic semiconductor},
pages = {125--130},
}
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