Please wait a minute...
Chin. Phys. B, 2017, Vol. 26(11): 118503    DOI: 10.1088/1674-1056/26/11/118503
INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY Prev   Next  

Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor

Lei Cai(蔡磊), Jianzhong Fan(范建忠), Xiangpeng Kong(孔祥朋), Lili Lin(蔺丽丽), Chuan-Kui Wang(王传奎)
Shandong Province Key Laboratory of Medical Physics and Image Processing Technology, School of Physics and Electronics, Shandong Normal University, Ji'nan 250014, China
Abstract  

Influence of intramolecular π-π interaction on the luminescent properties of thermally activated delayed fluorescence (TADF) molecule (3, 5-bis(3,6-di-tert-butyl-9H-carbazol-9-yl)-phenyl)(pyridin-4-yl) methanone (DTCBPY) is theoretically studied by using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT). Four conformations (named as A, B, C, and D) of the DTCBPY can be found by relax scanning, and the configuration C corresponds to the luminescent molecule detected experimentally. Besides, we calculate the proportion of each conformation by Boltzmann distribution, high configuration ratios (44% and 52%) can be found for C and D. Moreover, C and D are found to exist with an intramolecular π-π interaction between one donor and the acceptor; the intramolecular interaction brings a smaller Huang-Rhys factor and reduced reorganization energy. Our work presents a rational explanation for the experimental results and demonstrates the importance of the intramolecular π-π interaction to the photophysical properties of TADF molecules.

Keywords:  thermally activated delayed fluorescence      intramolecular π-π interaction      Huang-Rhys factor and reorganization energy      aggregation induced enhanced emission  
Received:  02 July 2017      Revised:  23 August 2017      Accepted manuscript online: 
PACS:  85.60.Bt (Optoelectronic device characterization, design, and modeling)  
Fund: 

Project supported by the National Natural Science Foundation of China (Grant Nos. 11374195 and 21403133), Taishan Scholar Project of Shandong Normal University, China, the Promotive Research Fund for Excellent Young and Middle-aged Scientists of Shandong Province, China (Grant No. BS2014cl001), and the China Postdoctoral Science Foundation (Grant No. 2014M560571).

Corresponding Authors:  Lili Lin, Chuan-Kui Wang     E-mail:  linll@sdnu.edu.cn;ckwang@sdnu.edu.cn

Cite this article: 

Lei Cai(蔡磊), Jianzhong Fan(范建忠), Xiangpeng Kong(孔祥朋), Lili Lin(蔺丽丽), Chuan-Kui Wang(王传奎) Luminescent properties of thermally activated delayed fluorescence molecule with intramolecular π-π interaction betweendonor and acceptor 2017 Chin. Phys. B 26 118503

[1] Baldo M A, Thompson M E and Forrest S R 2000 Nature 403 750
[2] Sun Y, Giebink N C, Kanno H, Ma B, Thompson M E and Forrest S R 2006 Nature 440 908
[3] Wang Z J, Zhao J, Zhou C, Qi Y G and Yu J S 2017 Chin. Phys. B 26 047302
[4] Nie H, Zhang B and Tang X Z 2007 Chin. Phys. 16 730
[5] Cui L S, Deng Y L, Tsang D P K, Jiang Z Q, Zhang Q, Liao L S and Adachi C 2016 Adv. Mater. 28 7620
[6] Lee S Y, Yasuda T, Komiyama H, Lee J and Adachi C 2016 Adv. Mater. 28 4019
[7] Duan C B, Li J, Han C M, Ding D X, Yang H, Wei Y and Xu H 2016 Chem. Mater. 28 5667
[8] Fan J Z, Lin L L and Wang C K 2016 Chem. Phys. Lett. 652 16
[9] Chen Z, Liang X, Zhang H Y, Xie H, Liu J W, Xu Y F, Zhu W P, Wang Y, Wang X, Tan S Y, Kuang D and Qian X H 2010 J. Med. Chem. 53 2589
[10] Lin L L, Wang Z J, Fan J Z and Wang C K 2017 Org. Electron. 41 17
[11] Nasu K, Nakagawa T, Nomura H, Lin C J, Cheng C H, Tseng M R Yasuda T and Adachi C 2013 Chem. Commun. (Camb) 49 10385
[12] Zhang Q S, Li J, Shizu K, Huang S P, Hirata S, Miyazaki H and Adachi C 2012 J. Am. Chem. Soc. 134 14706
[13] Zhang Q S, Li B, Huang S P, Nomura H, Tanaka H and Adachi C 2014 Nat Photon. 8 326
[14] Lee D R, Choi J M, Lee C W and Lee J Y 2016 ACS Appl. Mater. Interfaces 8 23190
[15] Dos Santos P L, Ward J S, Bryce M R and Monkman A P 2016 J. Phys. Chem. Lett. 7 3341
[16] Fan J Z, Lin L L and Wang C K 2017 J. Mater. Chem. C accepted,
[17] Mei J, Leung N L, Kwok R T, Lam J W and Tang B Z 2015 Chem. Rev. 115 11718
[18] Zhang T, Peng Q, Quan C Y, Nie H, Niu Y L, Xie Y J, Zhao Z J, Tang B Z and Shuai Z G 2016 Chem. Sci. 7 5573
[19] Luo J D, Xie Z L, Lam J W Y, Cheng L, Chen H Y, Qiu C F, Kwok H S, Zhan X W, Liu Y Q, Zhu D B and Tang B Z 2001 Chem. Commun. 1740
[20] Peng Q, Fan D, Duan R H, Yi Y P, Niu Y L, Wang D and Shuai Z G 2017 J. Phys. Chem. C 121 13448
[21] Zhang Y G, Zhang D D, Cai M H, Li Y L, Zhang D Q, Qiu Y and Duan L 2016 Nanotechnology 27 094001
[22] Tsujimoto H, Ha D G, Markopoulos G, Chae H S, Baldo M A and Swager T M 2017 J. Am. Chem. Soc. 139 4894
[23] Rajamalli P, Senthilkumar N, Gandeepan P, Huang P Y, Huang M J, Zheng C, Wu R, Yang C Y, Chiu M J, Chu L K, Lin H W and Cheng C H 2016 J. Am. Chem. Soc. 138 628
[24] GAUSSIAN 09, references in http://www.gaussian.com/
[25] Zhang Y J, Zhang Q Y, Ding H J, Song X N and Wang C K 2015 Chin. Phys. B 24 023301
[26] Peng Q, Niu Y L, Shi Q H, Gao X and Shuai Z G 2013 J. Chem. Theory Comput. 9 1132
[27] Zhang T, Jiang Y Q, Niu Y L, Wang D, Peng Q and Shuai Z G 2014 J. Phys. Chem. A 118 9094
[28] Reimers J R 2001 J. Chem. Phys. 115 9103
[29] Johnson E R, Keinan S, Mori-Sanchez P, Contreras-Garcia J, Cohen A J and Yang W T 2010 J. Am. Chem. Soc. 132 6498
[30] Fan J Z, Cai L, Lin L L and Wang C K 2016 J. Phys. Chem. A 120 9422
[31] Lu T and Manzetti S 2014 Struct. Chem. 25 1521
[32] Tao Y, Yuan K, Chen T, Xu P, Li H H, Chen R F, Zheng C, Zhang L and Huang W 2014 Adv. Mater. 26 7931
[1] Theoretical verification of intermolecular hydrogen bond induced thermally activated delayed fluorescence in SOBF-Ome
Mu-Zhen Li(李慕臻), Fei-Yan Li(李飞雁), Qun Zhang(张群), Kai Zhang(张凯), Yu-Zhi Song(宋玉志), Jian-Zhong Fan(范建忠), Chuan-Kui Wang(王传奎), and Li-Li Lin(蔺丽丽). Chin. Phys. B, 2021, 30(12): 123302.
[2] Perspective for aggregation-induced delayed fluorescence mechanism: A QM/MM study
Jie Liu(刘杰), Jianzhong Fan(范建忠), Kai Zhang(张凯), Yuchen Zhang(张雨辰), Chuan-Kui Wang(王传奎), Lili Lin(蔺丽丽). Chin. Phys. B, 2020, 29(8): 088504.
[3] Enhancement of Förster energy transfer from thermally activated delayed fluorophores layer to ultrathin phosphor layer for high color stability in non-doped hybrid white organic light-emitting devices
Zijun Wang(王子君), Juan Zhao(赵娟), Chang Zhou(周畅), Yige Qi(祁一歌), Junsheng Yu(于军胜). Chin. Phys. B, 2017, 26(4): 047302.
[4] Enhancement of electroluminescent properties of organic optoelectronic integrated device by doping phosphorescent dye
Shu-ying Lei(雷疏影), Jian Zhong(钟建), Dian-li Zhou(周殿力), Fang-yun Zhu(朱方云), Chao-xu Deng(邓朝旭). Chin. Phys. B, 2017, 26(11): 117001.
No Suggested Reading articles found!