Theoretical prediction of electron mobility in birhodanine crystals and their sulfur analogs

Melo Neto, Carlos A. M. de; Pereira Júnior, Marcelo Lopes; Ribeiro Júnior, Luiz Antônio; Roncaratti, Luiz F.; Silva Filho, Demétrio Antônio da

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Campo DC	Valor	Idioma
dc.contributor.author	Melo Neto, Carlos A. M. de	-
dc.contributor.author	Pereira Júnior, Marcelo Lopes	-
dc.contributor.author	Ribeiro Júnior, Luiz Antônio	-
dc.contributor.author	Roncaratti, Luiz F.	-
dc.contributor.author	Silva Filho, Demétrio Antônio da	-
dc.date.accessioned	2021-06-07T19:24:10Z	-
dc.date.available	2021-06-07T19:24:10Z	-
dc.date.issued	2021	-
dc.identifier.citation	MELO NETO, Carlos A. M. de et al. Theoretical prediction of electron mobility in birhodanine crystals and their sulfur analogs. Chemical Physics Letters, v. 763, 138226, 2021. DOI: https://doi.org/10.1016/j.cplett.2020.138226.	pt_BR
dc.identifier.uri	https://repositorio.unb.br/handle/10482/41107	-
dc.language.iso	Inglês	pt_BR
dc.publisher	Elsevier B.V.	pt_BR
dc.rights	Acesso Restrito	pt_BR
dc.title	Theoretical prediction of electron mobility in birhodanine crystals and their sulfur analogs	pt_BR
dc.type	Artigo	pt_BR
dc.subject.keyword	Birodanina	pt_BR
dc.subject.keyword	Transporte de carga	pt_BR
dc.subject.keyword	Cristais moleculares	pt_BR
dc.identifier.doi	https://doi.org/10.1016/j.cplett.2020.138226	pt_BR
dc.relation.publisherversion	https://www.sciencedirect.com/science/article/abs/pii/S000926142031126X?via%3Dihub	-
dc.description.abstract1	Molecular crystals compose the current state of the art when it comes to organic-based optoelectronic applications. Charge transport is a crucial aspect of their performance. The ability to predict accurate electron mobility is needed in designing novel organic semiconducting materials. In the present work, the Semi-Classical Marcus (SCM) and Marcus–Levich–Jortner (MLJ) hopping models are employed to numerically describe the charge mobility in six distinct birhodanine-like crystals. These materials were recently used in n-channel organic transistors as electron transporting layers. Results have revealed that the MLJ approach predicts electron mobilities in good agreement with the experiment, whereas SCM underestimates this parameter. Remarkably, we found for one of the birhodanine derivatives studied here average electron mobility of 0.14 cm V−1s−1, which agrees with the one reported in experimental investigations. Moreover, it was identified that the MLJ approach presents a strong dependency on external reorganization energy. For SCM, a change in the reorganization energy value has a small impact on mobility, while for MLJ it impacts the average electron mobility that exponentially decays by increasing the external reorganization energy. Importantly, we highlight the primary source of the differences in predicting the electron mobility presented by both approaches, providing useful details that will help the selection of one of these two models for study different species of organic molecular crystals.	pt_BR
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