<rdf:RDF xmlns:rdf="http://www.w3.org/1999/02/22-rdf-syntax-ns#" xmlns:dcterms="http://purl.org/dc/terms/">
<rdf:Description rdf:about="https://riquim.fq.edu.uy/items/show/6071">
    <dcterms:title><![CDATA[<strong>Unraveling the Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI) Doping Mechanism of Regioregular Poly(3-hexylthiophene): Experimental and Theoretical Study</strong>]]></dcterms:title>
    <dcterms:subject><![CDATA[SEMICONDUCTORES]]></dcterms:subject>
    <dcterms:subject><![CDATA[DIODOS ORGANICOS]]></dcterms:subject>
    <dcterms:subject><![CDATA[TEORIA FUNCIONAL DE LA DENSIDAD]]></dcterms:subject>
    <dcterms:subject><![CDATA[EMISORES DE LUZ]]></dcterms:subject>
    <dcterms:subject><![CDATA[BIBLIOGRAFIA NACIONAL QUIMICA]]></dcterms:subject>
    <dcterms:subject><![CDATA[2020]]></dcterms:subject>
    <dcterms:abstract><![CDATA[In the present report, we present a combined experimental and theoretical study on the lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) doping mechanism of regioregular poly(3-hexyl thiophene) (P3HT). First, we focus on the effects of LiTFSI doping in both crystalline and amorphous structures of P3HT by performing a complete structural analysis supported by classical molecular dynamics (MD) calculations. Then, we study the effects of LiTFSI doping on electronic properties such as charge transfer and charge transport by performing Raman and impedance spectroscopy, in both cases supported by density of functionals theory (DFT) calculations using periodic boundary conditions. Our structural analysis suggests that the LiTFSI dopant is mainly located in the amorphous region and only a small fraction is located in the crystalline region. In addition, our DFT calculations also suggest that the LiTFSI dopant can effectively act as an electronic acceptor only when it is located in the vicinity of and is accessible to the thiophene rings of P3HT due to the formation of a &pi;&middot;&middot;&middot;Li chemical bond as an anchoring mechanism, permitting the electronic charge loss of thiophene rings through the sulfonyl groups. A thorough understanding of the LiTFSI doping mechanism of poly(alkyl thiophenes) (P3HT in this particular case) is crucial to elucidating not only the electronic but also the eventual mixed ionic&ndash;electronic transport mechanism and its promising properties, particularly as electrodes for lithium ion battery applications.]]></dcterms:abstract>
    <dcterms:creator><![CDATA[<strong>Mombr&uacute;, Dominique</strong>]]></dcterms:creator>
    <dcterms:creator><![CDATA[<strong>Romero, Mariano</strong>]]></dcterms:creator>
    <dcterms:creator><![CDATA[<strong>Faccio, Ricardo</strong>]]></dcterms:creator>
    <dcterms:creator><![CDATA[<strong>Mombr&uacute;, Alvaro W.</strong>]]></dcterms:creator>
    <dcterms:source><![CDATA[Journal of Physical Chemistry C. v. 124, no. 13, 2020. --p. 7061-7070]]></dcterms:source>
    <dcterms:publisher><![CDATA[American Chemical Society]]></dcterms:publisher>
    <dcterms:date><![CDATA[2020]]></dcterms:date>
    <dcterms:rights><![CDATA[<p><strong>Informaci&oacute;n sobre Derechos de Autor</strong> (Por favor lea este aviso antes de abrir los documentos u objetos)<strong> La legislaci&oacute;n uruguaya protege el derecho de autor </strong>sobre toda creaci&oacute;n literaria, cient&iacute;fica o art&iacute;stica, tanto en lo que tiene que ver con sus derechos morales, como en lo referente a los derechos patrimoniales con sujeci&oacute;n a lo establecido por el derecho com&uacute;n y las siguientes leyes (LEY 9.739 DE 17 DE DICIEMBRE DE 1937 SOBRE PROPIEDAD LITERARIA Y ARTISTICA CON LAS MODIFICACIONES INTRODUCIDAS POR LA LEY DE DERECHO DE AUTOR Y DERECHOS CONEXOS No. 17.616 DE 10 DE ENERO DE 2003, LEY 17.805 DE 26 DE AGOSTO DE 2004, LEY 18.046 DE 24 DE OCTUBRE DE 2006 LEY 18.046 DE 24 DE OCTUBRE DE 2006) ADVERTENCIA - La consulta de este documento queda condicionada a la aceptaci&oacute;n de las siguientes condiciones de uso: Este documento es &uacute;nicamente para usos privados enmarcados en actividades de investigaci&oacute;n y docencia. No se autoriza su reproducci&oacute;n con fines de lucro. Esta reserva de derechos afecta tanto los datos del documento como a sus contenidos. En la utilizaci&oacute;n o cita de partes debe indicarse el nombre de la persona autora.</p>]]></dcterms:rights>
    <dcterms:format><![CDATA[PDF]]></dcterms:format>
    <dcterms:language><![CDATA[Ingl&eacute;s]]></dcterms:language>
    <dcterms:type><![CDATA[Art&iacute;culo]]></dcterms:type>
    <dcterms:identifier><![CDATA[https://doi.org/10.1021/acs.jpcc.0c00407]]></dcterms:identifier>
</rdf:Description></rdf:RDF>
