Manipulating molecular orientation in vapor-deposited organic semiconductor glasses via in situ electric fields : a molecular dynamics study
Rodríguez-López, Marta (Universitat Autònoma de Barcelona. Departament de Física)
González Silveira, Marta (Institut Català de Nanociència i Nanotecnologia)
Cappai, Antonio (Università degli Studi di Cagliari)
Dettori, Riccardo (Università degli Studi di Cagliari)
Rodríguez Tinoco, Cristian (Universitat Autònoma de Barcelona. Departament de Física)
Melis, Claudio (Università degli Studi di Cagliari)
Colombo, Luciano (Università degli Studi di Cagliari)
Rodríguez-Viejo, Javier (Institut Català de Nanociència i Nanotecnologia)

Date:	2024
Description:	10 pàg.
Abstract:	The manipulation of molecular orientation is a well established target in organic electronics and energy-harvesting applications since it may affect relevant parameters such as energy levels, electron transport, exciton recombination or light outcoupling. In vapor-deposited thin film organic glasses, thermal evaporation offers control of the molecular orientation by changing the deposition temperature or the deposition rate. However, the deposition conditions are strongly linked to other properties of the glass such as density and thermal stability. The deposition conditions that yield optimal orientation may result in poorly stable and low-density glasses, detrimental for device performance. Here, we use molecular dynamics simulations to investigate the possibility of manipulating molecular orientation of physicalvapor-deposited (PVD) glasses by applying external electric fields during the vapor deposition process. Our aim is to align the electric dipole moments of these molecules in the direction of the electric field, whether in-plane or out-of-plane. We consider three distinct molecules: TPD and two brominated TPD derivatives with larger intrinsic dipole moments. Our results demonstrate that the electric field effectively modifies the orientation polarization of the glass without modifying its density, opening a possible route to manipulate glass properties and device performance at will.
Grants:	Agència de Gestió d'Ajuts Universitaris i de Recerca 2021/SGR-00644 Agencia Estatal de Investigación PID2020-117409RB-I00 Agencia Estatal de Investigación CEX2021-001214-S
Note:	Altres ajuts: acords transformatius de la UAB
Rights:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original.
Language:	Anglès
Document:	Article ; recerca ; Versió publicada
Published in:	Journal of materials chemistry. C, Vol. 12, Núm. 44 (2024) , p. 18111-18120, ISSN 2050-7534

DOI: 10.1039/d4tc03271c

10 p, 1.9 MB

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Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles