Electronic properties of silole-based organic semiconductors

被引:62
作者
Risko, C [1 ]
Kushto, GP
Kafati, ZH
Brédas, JL
机构
[1] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA
[2] USN, Div Opt Sci, Res Lab, Washington, DC 20375 USA
关键词
D O I
10.1063/1.1804155
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
We report on a detailed quantum-chemical study of the geometric structure and electronic properties of 2,5-bis(6'-(2',2"-bipyridyl))-1,1-dimethyl-3,4-diphenylsilole (PyPySPyPy) and 2,5-di- (3-biphenyl)-1,1-dimethyl-3,4-diphenylsilole (PPSPP). These molecular systems are attractive candidates for application as electron-transport materials in organic light-emitting devices. Density Functional Theory (DFT), time-dependent DFT, and correlated semiempirical (ZINDO/CIS) calculations are carried out in order to evaluate parameters determining electron-transport and optical characteristics. Experimental data show that PyPySPyPy possesses an electron-transport mobility that is significantly greater than PPSPP, while PPSPP has a significantly larger photoluminescence quantum yield; however, the theoretical results indicate that the two systems undergo similar geometric transformations upon reduction and have comparable molecular orbital structures and energies. This suggests that intermolecular interactions (solid-state packing, electronic coupling) play significant roles in the contrasting performance of these two molecular systems. (C) 2004 American Institute of Physics.
引用
收藏
页码:9031 / 9038
页数:8
相关论文
共 37 条
  • [21] Efficient organic light-emitting diodes with undoped active layers based on silole derivatives
    Murata, H
    Kafafi, ZH
    Uchida, M
    [J]. APPLIED PHYSICS LETTERS, 2002, 80 (02) : 189 - 191
  • [22] Non-dispersive and air-stable electron transport in an amorphous organic semiconductor
    Murata, H
    Malliaras, GG
    Uchida, M
    Shen, Y
    Kafafi, ZH
    [J]. CHEMICAL PHYSICS LETTERS, 2001, 339 (3-4) : 161 - 166
  • [23] Palilis L. C., 2003, Proceedings of the SPIE - The International Society for Optical Engineering, V4800, P256, DOI 10.1117/12.489064
  • [24] Electron injection in "electron-only" devices based on a symmetric metal/silole/metal structure
    Palilis, LC
    Uchida, M
    Kafafi, ZH
    [J]. IEEE JOURNAL OF SELECTED TOPICS IN QUANTUM ELECTRONICS, 2004, 10 (01) : 79 - 88
  • [25] High efficiency molecular organic light-emitting diodes based on silole derivatives and their exciplexes
    Palilis, LC
    Murata, H
    Uchida, M
    Kafafi, ZH
    [J]. ORGANIC ELECTRONICS, 2003, 4 (2-3) : 113 - 121
  • [27] Atomic and molecular electron affinities: Photoelectron experiments and theoretical computations
    Rienstra-Kiracofe, JC
    Tschumper, GS
    Schaefer, HF
    Nandi, S
    Ellison, GB
    [J]. CHEMICAL REVIEWS, 2002, 102 (01) : 231 - 282
  • [28] Electron affinities of polycyclic aromatic hydrocarbons
    Rienstra-Kiracofe, JC
    Barden, CJ
    Brown, ST
    Schaefer, HF
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (03) : 524 - 528
  • [29] Excited states of ladder-type poly-p-phenylene oligomers -: art. no. 045122
    Rissler, J
    Bässler, H
    Gebhard, F
    Schwerdtfeger, P
    [J]. PHYSICAL REVIEW B, 2001, 64 (04)
  • [30] *SEM, 1994, AMPAC 5 0 US MAN