Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials
MUCCIOLI, Luca
Laboratoire de Chimie des Polymères Organiques [LCPO]
Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
Dipartimento di Chimica Industriale ‘‘Toso Montanari’’
< Réduire
Laboratoire de Chimie des Polymères Organiques [LCPO]
Team 4 LCPO : Polymer Materials for Electronic, Energy, Information and Communication Technologies
Dipartimento di Chimica Industriale ‘‘Toso Montanari’’
Langue
en
Article de revue
Ce document a été publié dans
Journal of Chemical Theory and Computation. 2015, vol. 11, n° 7, p. 3383-3392
American Chemical Society
Résumé en anglais
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 ...Lire la suite >
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.< Réduire
Mots clés en anglais
DENSITY-FUNCTIONAL THEORY
AGGREGATION-INDUCED EMISSION
ACTIVATED DELAYED FLUORESCENCE
LIGHT-EMITTING-DIODES
SENSITIZED SOLAR-CELLS
GENERALIZED GRADIENT APPROXIMATION
STRUCTURE-PROPERTY RELATIONSHIPS
MOLECULAR-DYNAMICS SIMULATIONS
CHARGE-TRANSPORT
ORGANIC SEMICONDUCTORS
Origine
Importé de halUnités de recherche