Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials
| dc.rights.license | open | |
| hal.structure.identifier | Departamento de Quımica Fısica [Alicante] | |
| dc.contributor.author | MORAL, Monica | |
| hal.structure.identifier | Samsung Adv Inst Technol, S. Korea | |
| dc.contributor.author | SON, Wonjoon | |
| hal.structure.identifier | Departamento de Quımica Fısica [Alicante] | |
| dc.contributor.author | SANCHO-GARCIA, Juan-Carlos | |
| hal.structure.identifier | Univ Mons, Lab Chem Novel Mat, Belgium | |
| dc.contributor.author | OLIVIER, Yoann | |
| hal.structure.identifier | Laboratoire de Chimie des Polymères Organiques [LCPO] | |
| hal.structure.identifier | Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies | |
| hal.structure.identifier | Dipartimento di Chimica Industriale ‘‘Toso Montanari’’ | |
| dc.contributor.author | MUCCIOLI, Luca | |
| dc.date.accessioned | 2020 | |
| dc.date.available | 2020 | |
| dc.date.issued | 2015 | |
| dc.identifier.issn | 1549-9618 | |
| dc.identifier.uri | https://oskar-bordeaux.fr/handle/20.500.12278/20161 | |
| dc.description.abstractEn | A united atom force field is empirically derived by minimizing the difference between experimental and simulated crystal cells and melting temperatures for eight compounds representative of organic electronic materials used in OLEDs and other devices: biphenyl, carbazole, fluorene, 9,9'-(1,3-phenylene)bis(9H-carbazole)-1,3-bis(N-carbazolyl)-benzene (mCP), 4,4'-bis(N-carbazolyl)-1,1'-biphenyl (pCBP), phenazine, phenylcarbazole, and triphenylamine. The force field is verified against dispersion-corrected DFT calculations and shown to also successfully reproduce the crystal structure for two larger compounds employed as hosts in phosphorescent and thermally activated delayed fluorescence OLEDs: N,N'-di(1-naphthyl)-N,N'-diphenyl-(1,1'-biphenyl)-4,4'-diamine (NPD), and 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl (TPBI). The good performances of the force field coupled to the large computational savings granted by the united atom approximation make it an ideal choice for the simulation of the morphology of emissive layers for OLED materials in crystalline or glassy phases. | |
| dc.language.iso | en | |
| dc.publisher | American Chemical Society | |
| dc.subject.en | DENSITY-FUNCTIONAL THEORY | |
| dc.subject.en | AGGREGATION-INDUCED EMISSION | |
| dc.subject.en | ACTIVATED DELAYED FLUORESCENCE | |
| dc.subject.en | LIGHT-EMITTING-DIODES | |
| dc.subject.en | SENSITIZED SOLAR-CELLS | |
| dc.subject.en | GENERALIZED GRADIENT APPROXIMATION | |
| dc.subject.en | STRUCTURE-PROPERTY RELATIONSHIPS | |
| dc.subject.en | MOLECULAR-DYNAMICS SIMULATIONS | |
| dc.subject.en | CHARGE-TRANSPORT | |
| dc.subject.en | ORGANIC SEMICONDUCTORS | |
| dc.title.en | Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1021/acs.jctc.5b00164 | |
| dc.subject.hal | Chimie/Polymères | |
| bordeaux.journal | Journal of Chemical Theory and Computation | |
| bordeaux.page | 3383-3392 | |
| bordeaux.volume | 11 | |
| bordeaux.hal.laboratories | Laboratoire de Chimie des Polymères Organiques (LCPO) - UMR 5629 | * |
| bordeaux.issue | 7 | |
| bordeaux.institution | Bordeaux INP | |
| bordeaux.institution | Université de Bordeaux | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01415443 | |
| hal.version | 1 | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01415443v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Chemical%20Theory%20and%20Computation&rft.date=2015&rft.volume=11&rft.issue=7&rft.spage=3383-3392&rft.epage=3383-3392&rft.eissn=1549-9618&rft.issn=1549-9618&rft.au=MORAL,%20Monica&SON,%20Wonjoon&SANCHO-GARCIA,%20Juan-Carlos&OLIVIER,%20Yoann&MUCCIOLI,%20Luca&rft.genre=article |
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