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


Autoria(s): Moral, Mónica; Son, W.-J.; Sancho García, Juan Carlos; Olivier, Yoann; Muccioli, Luca
Contribuinte(s)

Universidad de Alicante. Departamento de Química Física

Química Cuántica

Data(s)

21/07/2015

21/07/2015

12/06/2015

Resumo

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.

This work was supported by the Samsung Advanced Institute of Technology (SAIT)s Global Research Outreach (GRO) Program. The research in Bordeaux has been funded by French National Grant ANR-10-LABX-0042-AMADEus managed by the National Research Agency under the initiative of excellence IdEx Bordeaux programme (Reference ANR-10-IDEX-0003-02). The work in Mons was supported by the Programme d’Excellence de la Région Wallonne (OPTI2MAT Project) and FNRS-FRFC.

Identificador

Journal of Chemical Theory and Computation. 2015, 11(7): 3383-3392. doi:10.1021/acs.jctc.5b00164

1549-9618 (Print)

1549-9626 (Online)

http://hdl.handle.net/10045/48581

10.1021/acs.jctc.5b00164

Idioma(s)

eng

Publicador

American Chemical Society

Relação

http://dx.doi.org/10.1021/acs.jctc.5b00164

Direitos

© 2015 American Chemical Society

info:eu-repo/semantics/openAccess

Palavras-Chave #Cost-effective force field #Solid-phase simulations #OLED materials #Química Física
Tipo

info:eu-repo/semantics/article