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<p>This study explores the charge transport properties and ambient stability of perylene diimides (PDIs) modified with alkyl, alkoxy, and alkoxysilyl side chains. We employed the DFT-D3 method with the theoretical level B3LYP-D3/6-31+G(d,p), as well as the Marcus model, to conduct this analysis. The results highlight an excellent ambient stability and ambipolar behaviors. We observed n-type behavior, with electron mobilities reaching 0.177 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>, as well as p-type behavior, with hole mobilities up to 2.970 cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>. These results suggest a promising potential for modified PDIs in advanced electronic applications.</p>

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Theoretical investigation of alkyl, alkoxy, and alkoxysilyl group effects on charge carrier mobilities in perylene diimide

  • 期刊论文

  • 发表日期：

    2025年7月11日

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  • Blaise Danwé Adjéoua Déma,
  • Marius Ousmanou Bouba,
  • Fridolin Tchangnwa Nya,
  • Alhadji Malloum,
  • Jeanet Conradie

摘要

This study explores the charge transport properties and ambient stability of perylene diimides (PDIs) modified with alkyl, alkoxy, and alkoxysilyl side chains. We employed the DFT-D3 method with the theoretical level B3LYP-D3/6-31+G(d,p), as well as the Marcus model, to conduct this analysis. The results highlight an excellent ambient stability and ambipolar behaviors. We observed n-type behavior, with electron mobilities reaching 0.177 cm2 V−1 s−1, as well as p-type behavior, with hole mobilities up to 2.970 cm2 V−1 s−1. These results suggest a promising potential for modified PDIs in advanced electronic applications.