Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (4): 766.

• Articles • Previous Articles     Next Articles

Theory Study on Ambipolar Carrier Transport Properties of Bis(o-diiminobenzosemiquinonate) Nickel(Ⅱ) Complex

TANG Xiao-Dan1, GAO Hong-Ze2, Geng Yun1, LIAO Yi1,3*, SU Zhong-Min1*   

  1. 1. Institute of Functional Material Chemistry, College of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. Fundamental Department, Chinese People′s Armed Police Force Academy, Langfang 065000, China;
    3. College of Chemistry, Capital Normal University, Beijing 100048, China
  • Received:2009-07-26 Online:2010-04-10 Published:2010-04-10
  • Contact: LIAO Yi. E-mail: liaoy271@nenu.edu.cn; SU Zhong-Min. E-mail: zmsu@nenu.edu.cn
  • Supported by:

    国家“九七三”计划项目(批准号: 2009CB623605)、“长江学者和创新团队发展计划”项目(批准号: IRT0714)、国家自然科学基金(批准号: 20703008)和吉林大学超分子结构与材料国家重点实验室开放课题基金资助.

Abstract:

By means of the density functional theory level with UB3LYP function, the ground state and ionic structures of the complex bis(o-diiminobenzosemiquinonate) nickel(Ⅱ)(PHDANI) were optimized and the diradical character of PHDANI was successfully simulated. The hole and the electron reorganization energies were evaluated directly from the adiabatic potential-energy surface and the transfer integrals were calculated using direct method. Then, the charge carrier transport properties of PHDANI were investigated based on Marcus electron transfer theory. The results indicate that the hole and the electron mobilities of PHDANI, which are in the same order of magnitude, are 0.253 and 0.135 cm2·V-1·s-1, respectively. In theory, the transport properties of PHDANI are quite well as an ambipolar carrier transport material.

Key words: Bis(o-diiminobenzosemiquinonate) nickel(Ⅱ); Diradical; Charge carrier transport; Density functional theory

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