Intra-molecular Charge Transfer and Electron Delocalization in Non-fullerene Organic Solar Cells

ACS Applied Materials & Interfaces
Qinghe WuLuping Yu

Abstract

Two types of electron acceptors were synthesized by coupling two kinds of electron-rich cores with four equivalent perylene diimides (PDIs) at the α-position. With fully aromatic cores, TPB and TPSe have π-orbitals spread continuously over the whole aromatic conjugated backbone, unlike TPC and TPSi, which contain isolated PDI units due to the use of a tetrahedron carbon or silicon linker. Density functional theory calculations of the projected density of states showed that the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for TPB are localized in separate regions of space. Further, the LUMO of TPB shows a greater contribution from the orbitals belonging to the connective core of the molecules than that of TPC. Overall, the properties of the HOMO and LUMO point at increased intra-molecular delocalization of negative charge carriers for TPB and TPSe than for TPC and TPSi and hence at a more facile intra-molecular charge transfer for the former. The film absorption and emission spectra showed evidences for the inter-molecular electron delocalization in TPB and TPSe, which is consistent with the network structure revealed by X-ray diffraction studies on single crystals of TPB. These featur...Continue Reading

References

Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Oct 4, 2006·The Journal of Chemical Physics·Denis AndrienkoKurt Kremer
Jul 28, 2009·Journal of the American Chemical Society·Valentina MarconDenis Andrienko
Jan 13, 2010·Chemical Reviews·Tracey M Clarke, James R Durrant
Sep 30, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Paolo GiannozziRenata M Wentzcovitch
May 30, 2014·Chemical Reviews·Ye HuangGuillermo C Bazan
Jan 13, 2015·Advanced Materials·Yuze LinXiaowei Zhan
Apr 30, 2015·Journal of the American Chemical Society·Nicholas E JacksonMark A Ratner
Aug 5, 2015·Journal of Computational Chemistry·Carsten KutznerHelmut Grubmüller
Aug 8, 2015·Chemical Reviews·Luyao LuLuping Yu
Jun 6, 2013·The Journal of Physical Chemistry Letters·Nadia Camaioni, Riccardo Po
Oct 28, 2015·Accounts of Chemical Research·Christian B NielsenIain McCulloch
Nov 13, 2012·Journal of Chemical Theory and Computation·Kateri H DuBayRichard A Friesner
Feb 26, 2016·Journal of the American Chemical Society·Yuze LinXiaowei Zhan
Mar 26, 2016·Journal of the American Chemical Society·Yuze LinXiaowei Zhan
Jun 10, 2016·Nature Communications·Sarah HollidayIain McCulloch
Jul 22, 2016·Journal of the American Chemical Society·Dong MengZhaohui Wang
Aug 20, 2016·Journal of the American Chemical Society·Andreas C JakowetzRichard H Friend
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Matthew B GoldeyGiulia Galli
Nov 20, 2016·Advanced Materials·Yuze LinXiaowei Zhan
Dec 28, 2016·Journal of the American Chemical Society·Patrick E HartnettMichael R Wasielewski
Jan 7, 2017·Journal of the American Chemical Society·Shuixing DaiXiaowei Zhan
Mar 2, 2017·Journal of the American Chemical Society·Ti WangWai-Lun Chan
Mar 16, 2017·Advanced Materials·Fuwen ZhaoXiaowei Zhan
Apr 21, 2017·Journal of Chemical Theory and Computation·Matthew B GoldeyGiulia Galli
Apr 28, 2017·Journal of the American Chemical Society·Shangshang ChenHe Yan
May 18, 2017·Journal of the American Chemical Society·Wenchao ZhaoJianhui Hou
Jul 6, 2017·ACS Applied Materials & Interfaces·Zhenjing KangQingdong Zheng
Oct 7, 2017·ACS Applied Materials & Interfaces·Wenkai ZhongGuillermo C Bazan

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