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<p>The primary goal of this research is to estimate the effect of phenyl and various heterocyclic rings (pyrazine, 1,3,5-triazine, 1,2,4,5-tetrazine, pyrrole, furan, thiophene and selenophene rings) on optoelectronic, charge transport and photovoltaic properties, which have application for organic semiconductor devices. DFT (density functional theory) and TD-DFT (time-dependent density functional theory) techniques were employed at the B3LYP/6–31(d, p) level for this work. In this study, we determined the absorption spectra, density of states, frontier molecular orbitals and their energy gap, charge transport parameters, molecular electrostatic potential surface and contour maps. Frontier molecular orbitals are used to calculate ionisation potential, electron affinity, hardness, softness, electronegativity, chemical potential, nucleophilic and electrophilic character of benzo-trifuran derivatives. The results of this study indicate that if the phenyl ring is substituted with six-membered heterocyclic rings, they might be used for n-type semiconductors. In contrast, replacing it (phenyl ring) with five-membered heterocyclic rings might be used for p-type semiconductors. Comparatively, all the benzo-trifuran derivatives have smaller electron reorganisation energies (144-222&#xa0;meV) than hole reorganisation energies (191-280&#xa0;meV). Hence, they can be used in electron-transport materials. The absorption spectra of all examined benzo-trifuran derivatives range from 320 to 558&#xa0;nm. All the examined compounds can be utilised in photovoltaic devices and solar cells because electron injection from the excited molecule to the conduction band of PCBM, followed by regeneration, is conceivable in an organic-sensitised solar cell.</p> Graphical Abstract <p></p>

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DFT and TD-DFT Study of Benzo-trifuran Based Derivatives for Utilization in Organic Semiconductor Devices

  • 期刊论文

  • 发表日期：

    2026年4月15日

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  • Manisha Rana,
  • Vijay Dangi,
  • Brahamdutt Arya

摘要

The primary goal of this research is to estimate the effect of phenyl and various heterocyclic rings (pyrazine, 1,3,5-triazine, 1,2,4,5-tetrazine, pyrrole, furan, thiophene and selenophene rings) on optoelectronic, charge transport and photovoltaic properties, which have application for organic semiconductor devices. DFT (density functional theory) and TD-DFT (time-dependent density functional theory) techniques were employed at the B3LYP/6–31(d, p) level for this work. In this study, we determined the absorption spectra, density of states, frontier molecular orbitals and their energy gap, charge transport parameters, molecular electrostatic potential surface and contour maps. Frontier molecular orbitals are used to calculate ionisation potential, electron affinity, hardness, softness, electronegativity, chemical potential, nucleophilic and electrophilic character of benzo-trifuran derivatives. The results of this study indicate that if the phenyl ring is substituted with six-membered heterocyclic rings, they might be used for n-type semiconductors. In contrast, replacing it (phenyl ring) with five-membered heterocyclic rings might be used for p-type semiconductors. Comparatively, all the benzo-trifuran derivatives have smaller electron reorganisation energies (144-222 meV) than hole reorganisation energies (191-280 meV). Hence, they can be used in electron-transport materials. The absorption spectra of all examined benzo-trifuran derivatives range from 320 to 558 nm. All the examined compounds can be utilised in photovoltaic devices and solar cells because electron injection from the excited molecule to the conduction band of PCBM, followed by regeneration, is conceivable in an organic-sensitised solar cell.

Graphical Abstract