title: Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials.
abstract: 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.
authors.affiliation: Departamento de Química Física, Universidad de Alicante , 03080 Alicante, Spain.
authors.forename: M
authors.initials: M
authors.lastname: Moral
authors.affiliation: Samsung Advanced Institute of Technology , Suwon, 443-803 Gyeonggi-do, South Korea.
authors.forename: W-J
authors.initials: WJ
authors.lastname: Son
authors.affiliation: Departamento de Química Física, Universidad de Alicante , 03080 Alicante, Spain.
authors.forename: J C
authors.initials: JC
authors.lastname: Sancho-García
authors.affiliation: Laboratory for Chemistry of Novel Materials, University of Mons , 7000 Mons, Belgium.
authors.forename: Y
authors.initials: Y
authors.lastname: Olivier
authors.affiliation: Department of Industrial Chemistry "Toso Montanari", University of Bologna , 40136 Bologna, Italy.|Laboratoire de Chimie des Polymères Organiques (LCPO), UMR 5629, University of Bordeaux , 33607 Pessac, France.
authors.forename: L
authors.initials: L
authors.lastname: Muccioli