• Push-pull effect on the charge transport characteristics in V-shaped organic semiconductor materials

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    • Keywords

       

      Organic semiconductors; oligocenes; tris(8-hydroxyquinolinato)aluminium; charge transport; electronic properties.

    • Abstract

       

      With the goal to tune charge transport and electronic properties of 4,6-di(thiophen-2-yl)pyrimidine (DTP) structure, seven novel V-shaped organic semiconductor compounds were designed by nitrogen doping, oligocenes pbridge incorporations and push-pull strategy. Primarily, 4,6-bis-thiazol-2-yl-pyrimidine (1) was designed by nitrogen atoms doping in DTP. Then push-pull system named 1DA was designed by substituting –N(CH$_3$)$_2$ at R$_1$ and R$_2$, while –CF$_3$ at R$_3$ and R$_4$ positions of 1. Moreover, various semiconducting materials (2DA-6DA) with tuned properties were designed from 1DA by fusing benzene, naphthalene, anthracene, tetracene and pentacene at both ends. The density functional theory (DFT) and time-dependent DFT were adopted for optimizing the ground and excited state structures, correspondingly. We investigated frontier molecular orbitals, photo-stability, electron injection, electron affinity (EA), ionization energies (IE) and reorganization energies. The push-pull and $\pi$-bridge elongation strategies ominously raise EA while diminish IE values, which may lead to decrease the electron and hole injection obstruction. Besides, donors–acceptors and oligocenes at both ends meaningfully drop the electron reorganization energy values as compared tonormally used $n$-type material, i.e., tris(8-hydroxyquinolinato)aluminium (mer-Alq3). These results revealed that newly designed materials 4DA-6DA would be proficient to be used in $n$-type semiconductor devices.

    • Author Affiliations

       

      AHMAD IRFAN1 2

      1. Research Center for Advanced Materials Science, King Khalid University, Abha 61413, Saudi Arabia
      2. Department of Chemistry, Faculty of Science, King Khalid University, Abha 61413, Saudi Arabia
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