Molecular stacking effect on photoluminescence quantum yield and charge mobility of organic semiconductors

被引:28
作者
Fan, Jianzhong [1 ]
Lin, Lili [1 ]
Wang, Chuan-Kui [1 ]
机构
[1] Shandong Normal Univ, Sch Phys & Elect, Inst Mat & Clean Energy, Shandong Prov Key Lab Med Phys & Image Proc Techn, Jinan 250014, Shandong, Peoples R China
基金
中国国家自然科学基金; 中国博士后科学基金;
关键词
FIELD-EFFECT MOBILITY; EXCITED-STATE; OPTICAL-SPECTRA; TRANSPORT; EMISSION; PERFORMANCE; FORMALISM; HOLE;
D O I
10.1039/c7cp05451c
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The photoluminescence quantum yield (PLQY) and charge transfer property of the high mobility emissive organic semiconductors, 2,6-diphenylanthracene (DPA) and 2,6-diphenyl-9,10-bis(phenylethynyl) anthracene (DP-BPEA), are theoretically investigated. A quantum mechanics/molecular mechanics (QM/MM) method is adopted to investigate the photophysical properties, the Marcus equation is used to describe hole and electron transfer rates, and kinetic Monte Carlo simulation is performed to obtain charge mobility. In both solution and solid phase, the PLQY and the charge mobility of DPA and DP-BPEA are calculated, and the molecular stacking effect is analyzed. For DPA, the rotation motions of the terminal phenyl ring are obviously restricted in the solid phase, which results in the decrease of the Huang-Rhys factor and reorganization energy. This restricted intramolecular rotation (RIR) effect suppresses dissipation pathways of the excited state energy. As a result, the aggregation induced enhancement emission (AIEE) is thus revealed for this emitter from the tetrahydrofuran (THF) solution to the solid phase. However for DP-BPEA, the geometrical variations between the ground and excited states are almost unchanged from the THF solution to the solid phase, and only a restricted intramolecular vibration (RIV) of bond length (e. g. -C=C-) is displayed. As RIV is not obvious as RIR, a similar fluorescence efficiency is obtained for DP-BPEA in THF solution and the solid phase. In addition, DPA and DP-BPEA crystals are proven to be p-type semiconductors. The calculated mobility of the hole for DPA (3.39 cm(2) V-1 s(-1)) is larger than that of DP-BPEA (1.62 cm(2) V-1 s(-1)) because the number of effective transition pathways of DPA is more than that of DP-BPEA. Our study demonstrates that the different molecular stacking of organic semiconductors has an important effect on their photophysical and charge transfer properties.
引用
收藏
页码:30147 / 30156
页数:10
相关论文
共 35 条
[1]   π-Conjugated Cyanostilbene Derivatives: A Unique Self-Assembly Motif for Molecular Nanostructures with Enhanced Emission and Transport [J].
An, Byeong-Kwan ;
Gierschner, Johannes ;
Park, Soo Young .
ACCOUNTS OF CHEMICAL RESEARCH, 2012, 45 (04) :544-554
[2]   Dynamics of Excited States for Fluorescent Emitters with Hybridized Local and Charge-Transfer Excited State in Solid Phase: A QM/MM Study [J].
Fan, Jianzhong ;
Cai, Lei ;
Lin, Lili ;
Wang, Chuan-Kui .
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (47) :9422-9430
[3]  
Frisch M., 2010, Wallingford, CT
[4]   The Importance of Vibronic Coupling for Efficient Reverse Intersystem Crossing in Thermally Activated Delayed Fluorescence Molecules [J].
Gibson, Jamie ;
Monkman, Andrew P. ;
Penfold, Thomas J. .
CHEMPHYSCHEM, 2016, 17 (19) :2956-2961
[5]   Achieving High-Performance Nondoped OLEDs with Extremely Small Efficiency Roll-Off by Combining Aggregation-Induced Emission and Thermally Activated Delayed Fluorescence [J].
Guo, Jingjing ;
Li, Xiang-Long ;
Nie, Han ;
Luo, Wenwen ;
Gan, Shifeng ;
Hu, Shimin ;
Hu, Rongrong ;
Qin, Anjun ;
Zhao, Zujin ;
Su, Shi-Jian ;
Tang, Ben Zhong .
ADVANCED FUNCTIONAL MATERIALS, 2017, 27 (13)
[6]   Light-emitting field-effect transistor based on a tetracene thin film [J].
Hepp, A ;
Heil, H ;
Weise, W ;
Ahles, M ;
Schmechel, R ;
von Seggern, H .
PHYSICAL REVIEW LETTERS, 2003, 91 (15) :157406-157406
[7]   H-Aggregation Strategy in the Design of Molecular Semiconductors for Highly Reliable Organic Thin Film Transistors [J].
Kim, Seul-ong ;
An, Tae Kyu ;
Chen, Jun ;
Kang, Il ;
Kang, So Hee ;
Chung, Dae Sung ;
Park, Chan Eon ;
Kim, Yun-Hi ;
Kwon, Soon-Ki .
ADVANCED FUNCTIONAL MATERIALS, 2011, 21 (09) :1616-1623
[8]   Restriction of Intramolecular Motions: The General Mechanism behind Aggregation-Induced Emission [J].
Leung, Nelson L. C. ;
Xie, Ni ;
Yuan, Wangzhang ;
Liu, Yang ;
Wu, Qunyan ;
Peng, Qian ;
Miao, Qian ;
Lam, Jacky W. Y. ;
Tang, Ben Zhong .
CHEMISTRY-A EUROPEAN JOURNAL, 2014, 20 (47) :15349-15353
[9]   Excitonic coupling effect on the nonradiative decay rate in molecular aggregates: Formalism and application [J].
Li, Wenqiang ;
Zhu, Lili ;
Shi, Qiang ;
Ren, Jiajun ;
Peng, Qian ;
Shuai, Zhigang .
CHEMICAL PHYSICS LETTERS, 2017, 683 :507-514
[10]   Effect of Intermolecular Excited-state Interaction on Vibrationally Resolved Optical Spectra in Organic Molecular Aggregates [J].
Li Wenqiang ;
Peng Qian ;
Xie Yujun ;
Zhang Tian ;
Shuai Zhigang .
ACTA CHIMICA SINICA, 2016, 74 (11) :902-909