Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

Charge transport properties of triazole or cyclopentene triphenylene derivative discogen molecules

Yang Qiong-Fen Nie Han Chen Zi-Ran Li Quan Zhao Ke-Qing

Citation:

Charge transport properties of triazole or cyclopentene triphenylene derivative discogen molecules

Yang Qiong-Fen, Nie Han, Chen Zi-Ran, Li Quan, Zhao Ke-Qing
cstr: 32037.14.aps.61.063102
PDF
Get Citation

(PLEASE TRANSLATE TO ENGLISH

BY GOOGLE TRANSLATE IF NEEDED.)

  • Charge transport is one of the most important properties in organic electronic materials. On the basis of Marcus theory, the charge-transfer is the course of electron-electron interaction and electron-phonon interaction, and the greater the electron-phonon interaction coupling strength, the greater the reorganization energy is, which is not conducive to the charge transport. The greater the electron-electron interaction coupling strength, the greater the charge transfer matrix element is, which is beneficial to the charge transport. Charge transport properties of triphenylene derivative discogens molecules with a 1, 2, 3-triazole, 1, 2, 4-triazole or 1, 2, 3-trinitrogen-2, 3- cyclopenten side chain are investigated computationally. The results show that the electronic mobility and the hole mobility of 1, 2, 3-triazole triphenylene derivative are nearly equal, and the rate constant is 21012s-1. The hole transfer rate constant of the 1, 2, 4-triazole triphenylene derivative molecules is 51012s-1, which is ten times higer than the electronic transfer rate constant. Triphenylene containing 4, 5-dihydro-1, 2, 3-triazole has better electronic mobility but smaller hole mobility than triphenylene discogens containing 1, 2, 3-triazole or 1, 2, 4-triazole, and the electronic mobility is 31012s-1, which is equal to ten times of the hole mobility. The hole transfer or electron transfer rate of the target molecules is affected mainly by the transfer matrix element, in other words, electron-electron interaction coupling strength determines the magnitude of mobility rate variation.
      Corresponding author: Li Quan, liquan6688@163.com
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 50973076), the Science and Technology Program of Sichuan Province, China (Grant No.2010JY0041) and the Sichuan Normal University Research Grant, China (Grant Nos. 09ZDL03, 025156).
    [1]

    Schmidt-Mende L, Fechtenk? tter A, Müllen K, Moons E, Friend R H, MacKenzie J D 2001 Science 293 1119

    [2]

    Sergeyev S, Pisula W, Geerts Y H 2007 Chem. Soc. Rev. 36 1902

    [3]

    Laschat S, Baro A, Steinke N, Giesselmann F, Hägele C, Scalia G, Judele R, Kapatsina E, Sauer S, Schreivogel A, Tosoni M 2007 Angew. Chem. Int. Ed. 46 4832

    [4]

    Feng X,Marcon V, PisulaW, HansenMR, Kirkpatrick J, Grozema F, Andrienko D, Kremer K, Müllen K 2009 Nat. Mater. 8 421

    [5]

    Bai Y F, Zhao K Q, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 60

    [6]

    Ji H, Zhao K Q, Yu WH,Wang B Q, Hu P 2009 Sci. China Ser. B Chem. 52 975

    [7]

    Kumar S 2004 Liq. Cryst. 31 1037

    [8]

    Chen J R, Cai J, Xu B Y, Li Q, Zhao K Q 2008 Chin. J. Chem. 26 2292

    [9]

    Chen J R, Huang C R, Xu B Y, Li Q, Zhao K Q 2009 Sci. China Ser B Chem. 52 1192

    [10]

    Sun D G, Ding F J, Zhao K Q 2008 Acta Chim. Sinica 66 738 (in Chinese)[孙定光, 丁涪江, 赵可清 2008 化学学报 66 738]

    [11]

    Conte G, Ely F, Gallardo H 2005 Liq. Cryst. 32 1213

    [12]

    Gallardo H, Bortoluzzi A J, Santos D M P O 2008 Liq. Cryst. 35 719

    [13]

    Yu W H, Nie S C, Bai Y F, Jing Y, Wang B Q, Hu P, Zhao K Q 2010 Sci. China Ser B Chem. 53 1134

    [14]

    Zhao K Q, Bai Y F, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 819

    [15]

    Yang Y, Zhao K Q, Yu W H, Wang B Q, Hu P 2010 Key Eng. Mater. 428–429 135

    [16]

    Lemaur V, Filho D A, Coropceanu V, Lehmann M, Geerts Y, Piris J, Debije M G, Craats A M, Senthikumar K, Siebbeles L D A, Warman J M, Bredas J L, Cormil J 2004 J. Am. Chem. Soc. 126 3271

    [17]

    Cornil J, Lemaur V, Calbert J P, Bredas J L 2002 Adv. Mater. 14 726

    [18]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrzewski V G, Montgomery J A, Stratmann Jr R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Cioslowski J, Ortiz J V, Baboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Andres J L, Gon-zalez C, Head-Gordon M, Replogle E S, Pople G A 2003 Gaussian 03, Revision B. 05, Gaussian, Inc. Pittsburgh PA

  • [1]

    Schmidt-Mende L, Fechtenk? tter A, Müllen K, Moons E, Friend R H, MacKenzie J D 2001 Science 293 1119

    [2]

    Sergeyev S, Pisula W, Geerts Y H 2007 Chem. Soc. Rev. 36 1902

    [3]

    Laschat S, Baro A, Steinke N, Giesselmann F, Hägele C, Scalia G, Judele R, Kapatsina E, Sauer S, Schreivogel A, Tosoni M 2007 Angew. Chem. Int. Ed. 46 4832

    [4]

    Feng X,Marcon V, PisulaW, HansenMR, Kirkpatrick J, Grozema F, Andrienko D, Kremer K, Müllen K 2009 Nat. Mater. 8 421

    [5]

    Bai Y F, Zhao K Q, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 60

    [6]

    Ji H, Zhao K Q, Yu WH,Wang B Q, Hu P 2009 Sci. China Ser. B Chem. 52 975

    [7]

    Kumar S 2004 Liq. Cryst. 31 1037

    [8]

    Chen J R, Cai J, Xu B Y, Li Q, Zhao K Q 2008 Chin. J. Chem. 26 2292

    [9]

    Chen J R, Huang C R, Xu B Y, Li Q, Zhao K Q 2009 Sci. China Ser B Chem. 52 1192

    [10]

    Sun D G, Ding F J, Zhao K Q 2008 Acta Chim. Sinica 66 738 (in Chinese)[孙定光, 丁涪江, 赵可清 2008 化学学报 66 738]

    [11]

    Conte G, Ely F, Gallardo H 2005 Liq. Cryst. 32 1213

    [12]

    Gallardo H, Bortoluzzi A J, Santos D M P O 2008 Liq. Cryst. 35 719

    [13]

    Yu W H, Nie S C, Bai Y F, Jing Y, Wang B Q, Hu P, Zhao K Q 2010 Sci. China Ser B Chem. 53 1134

    [14]

    Zhao K Q, Bai Y F, Hu P,Wang B Q, Shimizu Y 2009 Mol. Cryst. Liq. Cryst. 509 819

    [15]

    Yang Y, Zhao K Q, Yu W H, Wang B Q, Hu P 2010 Key Eng. Mater. 428–429 135

    [16]

    Lemaur V, Filho D A, Coropceanu V, Lehmann M, Geerts Y, Piris J, Debije M G, Craats A M, Senthikumar K, Siebbeles L D A, Warman J M, Bredas J L, Cormil J 2004 J. Am. Chem. Soc. 126 3271

    [17]

    Cornil J, Lemaur V, Calbert J P, Bredas J L 2002 Adv. Mater. 14 726

    [18]

    Frisch M J, Trucks G W, Schlegel H B, Scuseria G E, Robb M A, Cheeseman J R, Zakrzewski V G, Montgomery J A, Stratmann Jr R E, Burant J C, Dapprich S, Millam J M, Daniels A D, Kudin K N, Strain M C, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson G A, Ayala P Y, Cui Q, Morokuma K, Malick D K, Rabuck A D, Raghavachari K, Foresman J B, Cioslowski J, Ortiz J V, Baboul A G, Stefanov B B, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin R L, Fox D J, Keith T, Al-Laham M A, Peng C Y, Nanayakkara A, Challacombe M, Gill P M W, Johnson B, Chen W, Wong M W, Andres J L, Gon-zalez C, Head-Gordon M, Replogle E S, Pople G A 2003 Gaussian 03, Revision B. 05, Gaussian, Inc. Pittsburgh PA

  • [1] SUN Wensheng, YUAN Hua, LIU Enshun, DU Zhanhui, PAN Yuzhou, FAN Xuhong, WANG Qijun, ZHAO Zhanyan, CHEN Qian, WAN Chengliang, CUI Ying, ZHU Liping, LI Pengfei, WANG Tianqi, YAO Ke, Reinhold Schuch, FANG Tiefeng, CHEN Ximeng, ZHANG Hongqiang. Influence of image charges on the transport of low-energy ions in rhombic micropores. Acta Physica Sinica, 2025, 74(7): 074101. doi: 10.7498/aps.74.20241677
    [2] Wen Heng-Di, Liu Yue, Zhen Liang, Li Yang, Xu Cheng-Yan. Charge transmission of MoS2/MoTe2 vertical heterojunction and its modulation. Acta Physica Sinica, 2023, 72(3): 036102. doi: 10.7498/aps.72.20221768
    [3] Dong Yi-Lei, Chen Cheng, Lin Shu-Yu. Arbitrary variable thickness annular piezoelectric ultrasonic transducer based on transfer matrix method. Acta Physica Sinica, 2023, 72(5): 054304. doi: 10.7498/aps.72.20222110
    [4] Zhou Zheng, Huang Shao-Yun. Charge stability diagram of serial triple quantum dots. Acta Physica Sinica, 2023, 72(1): 017301. doi: 10.7498/aps.72.20221512
    [5] Peng Ya-Jing, Sun Shuang, Liu Wei-Na, Liu Yu-Hui. Initial dynamic response and reaction mechanism of cyclotrimethylenetrinitramine under shock loading. Acta Physica Sinica, 2021, 70(15): 158202. doi: 10.7498/aps.70.20201279
    [6] Xu Han, Zhang Lu. Charge carrier transport in oxygen-ion conducting electrolytes with considering space charge layer effect. Acta Physica Sinica, 2021, 70(6): 068801. doi: 10.7498/aps.70.20201651
    [7] Xu Han, Zhang Lu. Influences of space charge layer effect on oxygen vacancy transport adjacent to three phase boundaries within solid oxide fuel cells. Acta Physica Sinica, 2021, 70(12): 128801. doi: 10.7498/aps.70.20210012
    [8] Wang Peng-Ju, Fan Jun-Yu, Su Yan, Zhao Ji-Jun. Energetic potential of hexogen constructed by machine learning. Acta Physica Sinica, 2020, 69(23): 238702. doi: 10.7498/aps.69.20200690
    [9] Yuan Duan-Lei, Min Dao-Min, Huang Yin, Xie Dong-Ri, Wang Hai-Yan, Yang Fang, Zhu Zhi-Hao, Fei Xiang, Li Sheng-Tao. Influence of filler content on trap and space charge properties of epoxy resin nanocomposites. Acta Physica Sinica, 2017, 66(9): 097701. doi: 10.7498/aps.66.097701
    [10] Shi Liang-Ma, Zhou Ming-Jian, Zhang Qing-Qing, Zhang Hong-Bin. Vortex pattern in three-dimensional mesoscopic superconducting rings. Acta Physica Sinica, 2016, 65(4): 047501. doi: 10.7498/aps.65.047501
    [11] Jian Lei, Tan Ying-Xiong, Li Quan, Zhao Ke-Qing. Charge transport properties of truxene derivatives molecules. Acta Physica Sinica, 2013, 62(18): 183101. doi: 10.7498/aps.62.183101
    [12] Chen Xiao-Lan, Zhang Yun, Ran Qi-Yi. Photo-conductivity decay properties of Fe-doped congruent lithium niobate crystals. Acta Physica Sinica, 2013, 62(3): 037201. doi: 10.7498/aps.62.037201
    [13] Xin Jing-Tao, Gao Chun-Qing, Li Chen, Wang Zheng. Propagation of helical beams through amplitude diffractive optical elements and the measurement of topological charge. Acta Physica Sinica, 2012, 61(17): 174202. doi: 10.7498/aps.61.174202
    [14] Wu Shi-Hai, Hu Ming-Liang, Li Ji, Xi Xiao-Qiang. Using Josephson charge qubits system to realize the transfer of a special kind of quantum state. Acta Physica Sinica, 2011, 60(1): 010302. doi: 10.7498/aps.60.010302
    [15] Liu Wei-Qing, Kou Dong-Xing, Hu Lin-Hua, Huang Yang, Jiang Nian-Quan, Dai Song-Yuan. Processes of charge transport and transfer in dye-sensitized solar cell by electrical and optical modulation techniques. Acta Physica Sinica, 2010, 59(7): 5141-5147. doi: 10.7498/aps.59.5141
    [16] Lei Bing, Feng Ying, Liu Ze-Jin. Phase locking of three fiber lasers using an all-fiber coupling loop. Acta Physica Sinica, 2008, 57(10): 6419-6424. doi: 10.7498/aps.57.6419
    [17] Hu Jing-Dan, Cai Jing, Chen Jun-Rong, Li Quan, Zhao Ke-Qing. Study on charge transport properties of hexaazatriphenylene and its derivatives. Acta Physica Sinica, 2008, 57(9): 5464-5468. doi: 10.7498/aps.57.5464
    [18] Li Xun-Shuan, Peng Ying-Quan, Yang Qing-Sen, Xing Hong-Wei, Lu Fei-Ping. Analytical model of charge transport at organic semiconductor interfaces. Acta Physica Sinica, 2007, 56(9): 5441-5445. doi: 10.7498/aps.56.5441
    [19] Zhu Zhen-Ye, Wang Biao, Zheng Yue, Wang Hai, Li Qing-Kun, Li Chen-Liang. First-principles study of structural instability and polarization in BaTiO3/SrTiO3 superlattice. Acta Physica Sinica, 2007, 56(10): 5986-5989. doi: 10.7498/aps.56.5986
    [20] Su Guo-Lin, Ren Xue-Guang, Zhang Shu-Feng, Ning Chuan-Gang, Zhou Hui, Li Bin, Huang Feng, Li Gui-Qin, Deng Jing-Kang. An electron momentum spectroscopy investigation on the 1a′ inner valence orbital of cyclopentene. Acta Physica Sinica, 2005, 54(9): 4108-4112. doi: 10.7498/aps.54.4108
Metrics
  • Abstract views:  7657
  • PDF Downloads:  590
  • Cited By: 0
Publishing process
  • Received Date:  14 May 2011
  • Accepted Date:  06 July 2011
  • Published Online:  05 March 2012
  • /

    返回文章
    返回