Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors

Abstract The predictive accuracy of state–of–the–art continuum models for charge transport in organic semiconductors is highly dependent on the accurate tuning of a set of parameters whose values cannot be effectively estimated either by direct measurements or by first principles. Fitting the comple...

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Autores principales:	Pasquale Claudio Africa, Carlo de Falco, Francesco Maddalena, Mario Caironi, Dario Natali
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e1051ed35e1443b9b269c3b9880f1c52
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spelling	oai:doaj.org-article:e1051ed35e1443b9b269c3b9880f1c522021-12-02T16:06:24ZSimultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors10.1038/s41598-017-03882-82045-2322https://doaj.org/article/e1051ed35e1443b9b269c3b9880f1c522017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-03882-8https://doaj.org/toc/2045-2322Abstract The predictive accuracy of state–of–the–art continuum models for charge transport in organic semiconductors is highly dependent on the accurate tuning of a set of parameters whose values cannot be effectively estimated either by direct measurements or by first principles. Fitting the complete set of model parameters at once to experimental data requires to set up extremely complex multi–objective optimization problems whose solution is, on the one hand, overwhelmingly computationally expensive and, on the other, it provides no guarantee of the physical soundness of the value obtained for each individual parameter. In the present study we present a step–by–step procedure that enables to determine the most relevant model parameters, namely the density of states width, the carrier mobility and the injection barrier height, by fitting experimental data from a sequence of relatively simple and inexpensive measurements to suitably devised numerical simulations. At each step of the proposed procedure only one parameter value is sought for, thus highly simplifying the numerical fitting and enhancing its robustness, reliability and accuracy. As a case study we consider a prototypical n-type organic polymer. A very satisfactory fitting of experimental measurements is obtained, and physically meaningful values for the aforementioned parameters are extracted.Pasquale Claudio AfricaCarlo de FalcoFrancesco MaddalenaMario CaironiDario NataliNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Pasquale Claudio Africa Carlo de Falco Francesco Maddalena Mario Caironi Dario Natali Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors
description	Abstract The predictive accuracy of state–of–the–art continuum models for charge transport in organic semiconductors is highly dependent on the accurate tuning of a set of parameters whose values cannot be effectively estimated either by direct measurements or by first principles. Fitting the complete set of model parameters at once to experimental data requires to set up extremely complex multi–objective optimization problems whose solution is, on the one hand, overwhelmingly computationally expensive and, on the other, it provides no guarantee of the physical soundness of the value obtained for each individual parameter. In the present study we present a step–by–step procedure that enables to determine the most relevant model parameters, namely the density of states width, the carrier mobility and the injection barrier height, by fitting experimental data from a sequence of relatively simple and inexpensive measurements to suitably devised numerical simulations. At each step of the proposed procedure only one parameter value is sought for, thus highly simplifying the numerical fitting and enhancing its robustness, reliability and accuracy. As a case study we consider a prototypical n-type organic polymer. A very satisfactory fitting of experimental measurements is obtained, and physically meaningful values for the aforementioned parameters are extracted.
format	article
author	Pasquale Claudio Africa Carlo de Falco Francesco Maddalena Mario Caironi Dario Natali
author_facet	Pasquale Claudio Africa Carlo de Falco Francesco Maddalena Mario Caironi Dario Natali
author_sort	Pasquale Claudio Africa
title	Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors
title_short	Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors
title_full	Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors
title_fullStr	Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors
title_full_unstemmed	Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors
title_sort	simultaneous extraction of density of states width, carrier mobility and injection barriers in organic semiconductors
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/e1051ed35e1443b9b269c3b9880f1c52
work_keys_str_mv	AT pasqualeclaudioafrica simultaneousextractionofdensityofstateswidthcarriermobilityandinjectionbarriersinorganicsemiconductors AT carlodefalco simultaneousextractionofdensityofstateswidthcarriermobilityandinjectionbarriersinorganicsemiconductors AT francescomaddalena simultaneousextractionofdensityofstateswidthcarriermobilityandinjectionbarriersinorganicsemiconductors AT mariocaironi simultaneousextractionofdensityofstateswidthcarriermobilityandinjectionbarriersinorganicsemiconductors AT darionatali simultaneousextractionofdensityofstateswidthcarriermobilityandinjectionbarriersinorganicsemiconductors
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Simultaneous Extraction of Density of States Width, Carrier Mobility and Injection Barriers in Organic Semiconductors

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