TY - JOUR
T1 - Electronic Structure of Multicomponent Organic Molecular Materials
T2 - Evaluation of Range-Separated Hybrid Functionals
AU - Cho, Eunkyung
AU - Coropceanu, Veaceslav
AU - Brédas, Jean Luc
N1 - Funding Information:
This work was funded in part by the Department of Energy (Award DE-EE0008205). The authors are grateful to Kyulux for the generous support of their work. They also thank the Partnership for an Advanced Computing Environment (PACE) for use of their computing facilities at the Georgia Institute of Technology as well as Dr. Fernando R. Clemente from Gaussian, Inc., for his kind technical assistance.
Publisher Copyright:
Copyright © 2020 American Chemical Society.
PY - 2020/6/9
Y1 - 2020/6/9
N2 - Range-separated hybrid (RSH) functionals have become a tool of choice to study the intra- and inter-molecular electronic states in organic materials. These functionals provide the most accurate descriptions of the electronic structure when the range-separation parameter is optimally tuned (OT). However, since the range-separation parameter is molecule dependent, this approach faces consistency issues when applied to the multicomponent systems typically found in the active layers of organic solar cells or organic light-emitting diodes (OLEDs). Here, we investigate the performance of four common RSH functionals in the description of the excited states of three molecular compounds used as components of the active layer in a hyperfluorescence OLED device. Our results indicate that the excited-state energies of the investigated molecules show a very weak dependence on the range-separation parameter value when they are evaluated by means of a screened version of RSH functionals. In this instance, the excited states of all three molecular compounds can be derived accurately and consistently with the exact same functional.
AB - Range-separated hybrid (RSH) functionals have become a tool of choice to study the intra- and inter-molecular electronic states in organic materials. These functionals provide the most accurate descriptions of the electronic structure when the range-separation parameter is optimally tuned (OT). However, since the range-separation parameter is molecule dependent, this approach faces consistency issues when applied to the multicomponent systems typically found in the active layers of organic solar cells or organic light-emitting diodes (OLEDs). Here, we investigate the performance of four common RSH functionals in the description of the excited states of three molecular compounds used as components of the active layer in a hyperfluorescence OLED device. Our results indicate that the excited-state energies of the investigated molecules show a very weak dependence on the range-separation parameter value when they are evaluated by means of a screened version of RSH functionals. In this instance, the excited states of all three molecular compounds can be derived accurately and consistently with the exact same functional.
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U2 - 10.1021/acs.jctc.0c00138
DO - 10.1021/acs.jctc.0c00138
M3 - Article
C2 - 32338893
AN - SCOPUS:85086284371
SN - 1549-9618
VL - 16
SP - 3712
EP - 3719
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 6
ER -