Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

M. Moral, W. J. Son, J. C. Sancho-García, Y. Olivier, L. Muccioli

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)3383-3392
Number of pages10
JournalJournal of Chemical Theory and Computation
Issue number7
Publication statusPublished - 12 Jun 2015
Externally publishedYes


Dive into the research topics of 'Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials'. Together they form a unique fingerprint.

Cite this