• Density functional theory calculations of charge transport properties of ‘plate-like’ coronene topological structures

    • Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • Keywords


      Organic semiconductors; density functional theory; charge carrier mobility; ambipolar transport; coronene derivatives; topological structures

    • Abstract


      Charge transport rate is one of the key parameters determining the performance of organic electronic devices. In this paper, we used density functional theory (DFT) at the M06-2X/6−31+G(d) level to compute the charge transport rates of nine coronene topological structures. The results show that the energy gap of these nine coronene derivatives is in the range 2.90–3.30 eV, falling into the organic semiconductor category. The size of the conjugate ring has a large influence on the charge transport properties. Incorporation of methyl groupson the rigid core of tetrabenzocoronene and hexabenzocoronene is more conducive to the hole transport of the molecule than incorporating methoxyl groups. The derivatisation of a ‘long plate-like’ coronene with methoxylgroups facilitates both hole and electron transport. This class of molecules can thus be used in the design of ambipolar transport semiconductor materials.

    • Author Affiliations



      1. Department of Architecture and Environment Engineering, SichuanVocational and Technical College, Suining, Sichuan 629000, China
      2. College of Chemistry and Material Science, Sichuan Normal University, Chengdu, Sichuan 610068, China
    • Dates

  • Journal of Chemical Sciences | News

© 2021-2022 Indian Academy of Sciences, Bengaluru.