Relating frontier orbital energies from voltammetry and photoelectron spectroscopy to the open-circuit voltage of organic solar cells

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For 19 diketopyrrolopyrrole polymers, the highest occupied molecular orbital (HOMO) energies are determined from i) the oxidation potential with square-wave voltammetry (SWV), ii) the ionization potential using ultraviolet photoelectron spectroscopy (UPS), and iii) density functional theory (DFT) calculations. The SWV HOMO energies show an excellent linear correlation with the open-circuit voltage (Voc) of optimized solar cells in which the polymers form blends with a fullerene acceptor ([6,6]-phenyl-C61-butyl acid methyl ester or [6,6]-phenyl-C71-butyl acid methyl ester). Remarkably, the slope of the best linear fit is 0.75 ± 0.04, i.e., significantly less than unity. A weaker correlation with Voc is found for the HOMO energies obtained from UPS and DFT. Within the experimental error, the SWV and UPS data are correlated with a slope close to unity. The results show that electrochemically determined oxidation potentials provide an excellent method for predicting the Voc of bulk heterojunction solar cells, with absolute deviations less than 0.1 V.

Originele taal-2Engels
Artikelnummer1803677
Aantal pagina's11
TijdschriftAdvanced Energy Materials
Volume9
Nummer van het tijdschrift10
DOI's
StatusGepubliceerd - 13 mrt 2019

Vingerafdruk

Ultraviolet photoelectron spectroscopy
Molecular orbitals
Open circuit voltage
Voltammetry
Photoelectron spectroscopy
Density functional theory
Solar cells
Esters
Polymers
Fullerenes
Oxidation
Acids
Ionization potential
Heterojunctions
Organic solar cells

Citeer dit

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title = "Relating frontier orbital energies from voltammetry and photoelectron spectroscopy to the open-circuit voltage of organic solar cells",
abstract = "For 19 diketopyrrolopyrrole polymers, the highest occupied molecular orbital (HOMO) energies are determined from i) the oxidation potential with square-wave voltammetry (SWV), ii) the ionization potential using ultraviolet photoelectron spectroscopy (UPS), and iii) density functional theory (DFT) calculations. The SWV HOMO energies show an excellent linear correlation with the open-circuit voltage (Voc) of optimized solar cells in which the polymers form blends with a fullerene acceptor ([6,6]-phenyl-C61-butyl acid methyl ester or [6,6]-phenyl-C71-butyl acid methyl ester). Remarkably, the slope of the best linear fit is 0.75 ± 0.04, i.e., significantly less than unity. A weaker correlation with Voc is found for the HOMO energies obtained from UPS and DFT. Within the experimental error, the SWV and UPS data are correlated with a slope close to unity. The results show that electrochemically determined oxidation potentials provide an excellent method for predicting the Voc of bulk heterojunction solar cells, with absolute deviations less than 0.1 V.",
keywords = "density functional theory, open-circuit voltage, organic photovoltaics, square-wave voltammetry, ultraviolet photoelectron spectroscopy",
author = "Willems, {Robin E.M.} and Weijtens, {Christ H.L.} and {de Vries}, Xander and Reinder Coehoorn and Janssen, {Ren{\'e} A.J.}",
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T1 - Relating frontier orbital energies from voltammetry and photoelectron spectroscopy to the open-circuit voltage of organic solar cells

AU - Willems, Robin E.M.

AU - Weijtens, Christ H.L.

AU - de Vries, Xander

AU - Coehoorn, Reinder

AU - Janssen, René A.J.

PY - 2019/3/13

Y1 - 2019/3/13

N2 - For 19 diketopyrrolopyrrole polymers, the highest occupied molecular orbital (HOMO) energies are determined from i) the oxidation potential with square-wave voltammetry (SWV), ii) the ionization potential using ultraviolet photoelectron spectroscopy (UPS), and iii) density functional theory (DFT) calculations. The SWV HOMO energies show an excellent linear correlation with the open-circuit voltage (Voc) of optimized solar cells in which the polymers form blends with a fullerene acceptor ([6,6]-phenyl-C61-butyl acid methyl ester or [6,6]-phenyl-C71-butyl acid methyl ester). Remarkably, the slope of the best linear fit is 0.75 ± 0.04, i.e., significantly less than unity. A weaker correlation with Voc is found for the HOMO energies obtained from UPS and DFT. Within the experimental error, the SWV and UPS data are correlated with a slope close to unity. The results show that electrochemically determined oxidation potentials provide an excellent method for predicting the Voc of bulk heterojunction solar cells, with absolute deviations less than 0.1 V.

AB - For 19 diketopyrrolopyrrole polymers, the highest occupied molecular orbital (HOMO) energies are determined from i) the oxidation potential with square-wave voltammetry (SWV), ii) the ionization potential using ultraviolet photoelectron spectroscopy (UPS), and iii) density functional theory (DFT) calculations. The SWV HOMO energies show an excellent linear correlation with the open-circuit voltage (Voc) of optimized solar cells in which the polymers form blends with a fullerene acceptor ([6,6]-phenyl-C61-butyl acid methyl ester or [6,6]-phenyl-C71-butyl acid methyl ester). Remarkably, the slope of the best linear fit is 0.75 ± 0.04, i.e., significantly less than unity. A weaker correlation with Voc is found for the HOMO energies obtained from UPS and DFT. Within the experimental error, the SWV and UPS data are correlated with a slope close to unity. The results show that electrochemically determined oxidation potentials provide an excellent method for predicting the Voc of bulk heterojunction solar cells, with absolute deviations less than 0.1 V.

KW - density functional theory

KW - open-circuit voltage

KW - organic photovoltaics

KW - square-wave voltammetry

KW - ultraviolet photoelectron spectroscopy

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