TY - JOUR
T1 - Computational Design of Thermally Activated Delayed Fluorescence Materials
T2 - The Challenges Ahead
AU - Olivier, Y.
AU - Sancho-Garcia, J. C.
AU - Muccioli, L.
AU - D'Avino, G.
AU - Beljonne, D.
PY - 2018/10/18
Y1 - 2018/10/18
N2 - Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF, and a robust picture for the dynamics of these fundamental processes. In this Perspective, we describe some recent progress along those lines and highlight the main challenges ahead for modeling, which we hope will be useful to the whole TADF community.
AB - Thermally activated delayed fluorescence (TADF) offers promise for all-organic light-emitting diodes with quantum efficiencies competing with those of transition-metal-based phosphorescent devices. While computational efforts have so far largely focused on gas-phase calculations of singlet and triplet excitation energies, the design of TADF materials requires multiple methodological developments targeting among others a quantitative description of electronic excitation energetics, fully accounting for environmental electrostatics and molecular conformational effects, the accurate assessment of the quantum mechanical interactions that trigger the elementary electronic processes involved in TADF, and a robust picture for the dynamics of these fundamental processes. In this Perspective, we describe some recent progress along those lines and highlight the main challenges ahead for modeling, which we hope will be useful to the whole TADF community.
UR - http://www.scopus.com/inward/record.url?scp=85054814111&partnerID=8YFLogxK
U2 - 10.1021/acs.jpclett.8b02327
DO - 10.1021/acs.jpclett.8b02327
M3 - Review article
C2 - 30265539
AN - SCOPUS:85054814111
VL - 9
SP - 6149
EP - 6163
JO - The Journal of Physical Chemistry Letters
JF - The Journal of Physical Chemistry Letters
SN - 0366-7022
IS - 20
ER -