Description of the Charge Transfer States at the Pentacene/C60 Interface: Combining Range-Separated Hybrid Functionals with the Polarizable Continuum Model.
作者： Zilong Zheng , Jean-Luc Brédas , Veaceslav Coropceanu
DOI: 10.1021/ACS.JPCLETT.6B00911
关键词:
摘要: Density functional theory (DFT) approaches based on range-separated hybrid functionals are currently methods of choice for the description charge-transfer (CT) states in organic donor/acceptor solar cells. However, these calculations usually performed small-size complexes and as result do not account electronic polarization effects. Here, using a pentacene/C60 complex model system, we discuss ability long-range corrected (LCR) combination with polarizable continuum (PCM) to determine impact solid-state environment CT states. The energies found be insensitive interactions dielectric medium when conventional time-dependent DFT/PCM (TDDFT/PCM) approach is used. decrease energy state framework LRC can obtained by smaller parameter going from an isolated case.
acs.org
sci-hub.se 参考文章(47)
Thiago B. de Queiroz, Stephan Kümmel, Tuned range separated hybrid functionals for solvated low bandgap oligomers Journal of Chemical Physics. ,vol. 143, pp. 034101- ,(2015) , 10.1063/1.4926468
Chao-Ping Hsu, So Hirata, Martin Head-Gordon, Excitation Energies from Time-Dependent Density Functional Theory for Linear Polyene Oligomers: Butadiene to Decapentaene Journal of Physical Chemistry A. ,vol. 105, pp. 451- 458 ,(2001) , 10.1021/JP0024367
Heidi Phillips, Zilong Zheng, Eitan Geva, Barry D. Dunietz, Orbital gap predictions for rational design of organic photovoltaic materials Organic Electronics. ,vol. 15, pp. 1509- 1520 ,(2014) , 10.1016/J.ORGEL.2014.03.040
Olga Lobanova Griffith, Adolphus G. Jones, John E. Anthony, Dennis L. Lichtenberger, Intermolecular Effects on the Hole States of Triisopropylsilylethynyl-Substituted Oligoacenes Journal of Physical Chemistry C. ,vol. 114, pp. 13838- 13845 ,(2010) , 10.1021/JP103026Q
So Hirata, Martin Head-Gordon, Time-dependent density functional theory within the Tamm–Dancoff approximation Chemical Physics Letters. ,vol. 314, pp. 291- 299 ,(1999) , 10.1016/S0009-2614(99)01149-5
I. Akimoto, M. Ashida, K. Kan'no, Luminescence from C60 single crystals in glassy phase under site-selective excitation Chemical Physics Letters. ,vol. 292, pp. 561- 566 ,(1998) , 10.1016/S0009-2614(98)00737-4
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Youichi Sakamoto, Toshiyasu Suzuki, Masafumi Kobayashi, Yuan Gao, Yasushi Fukai, Youji Inoue, Fumio Sato, Shizuo Tokito, Perfluoropentacene: high-performance p-n junctions and complementary circuits with pentacene. Journal of the American Chemical Society. ,vol. 126, pp. 8138- 8140 ,(2004) , 10.1021/JA0476258
Thierry Leininger, Hermann Stoll, Hans-Joachim Werner, Andreas Savin, Combining long-range configuration interaction with short-range density functionals Chemical Physics Letters. ,vol. 275, pp. 151- 160 ,(1997) , 10.1016/S0009-2614(97)00758-6
Yi-Lei Wang, Guo-Shi Wu, Improving the TDDFT calculation of low-lying excited states for polycyclic aromatic hydrocarbons using the Tamm–Dancoff approximation International Journal of Quantum Chemistry. ,vol. 108, pp. 430- 439 ,(2008) , 10.1002/QUA.21510