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Abstract <p>Poly(2,5-benzimidazole) (ABPBI) is a thermo-chemically stable polymer that has been tested for various applications, such as polymer electrolyte membrane fuel cells and space applications. In this investigation, DFT calculations are used to calculate both the electronic and optical properties of the ABPBI polymer as a function of chain length. Five chain lengths are arbitrarily considered: monomer, dimer, tetramer, octamer, and 20-mer. Optical properties such as optical absorption spectra, absorption coefficients, and optical gap energy are calculated. The electronic properties include calculating frontier orbital energies and orbital gap energies, as well as the radical Fukui function.</p> Graphical abstract <p></p>

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Electronic structure and optical properties of poly(2,5-benzimidazole)

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年9月10日

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  • Ernst Hendrik Ellis,
  • Cornelia G. C. E. van Sittert,
  • Lynndle Square,
  • Kingsley Onyebuchi Obodo

摘要

Abstract

Poly(2,5-benzimidazole) (ABPBI) is a thermo-chemically stable polymer that has been tested for various applications, such as polymer electrolyte membrane fuel cells and space applications. In this investigation, DFT calculations are used to calculate both the electronic and optical properties of the ABPBI polymer as a function of chain length. Five chain lengths are arbitrarily considered: monomer, dimer, tetramer, octamer, and 20-mer. Optical properties such as optical absorption spectra, absorption coefficients, and optical gap energy are calculated. The electronic properties include calculating frontier orbital energies and orbital gap energies, as well as the radical Fukui function.

Graphical abstract