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<p>Computational analysis of nine designs of triphenylamine-based sensitizers with donator-π-bridge-acceptor (D-π-A) structure for dye-sensitized solar cells (DSSC) was carried out via density functional theory (DFT). The purpose of this work was the modification of dye CP-II to improve the properties in DSSC with a series of changes using halogens like fluorine and chlorine in the donor group and chalcogens in the π-bridge. M06/6-31G(d) and M06/6-31G(d) + DZVP levels of calculation were utilized to determine ground state geometry optimization, frontier molecular orbitals, and their energy levels. The LUMO levels ranged from − 2.402 to − 2.568 eV, making them suitable for electron injection into the TiO₂ conduction band. Chemical reactivity parameters such as chemical hardness (η), electrophilicity index (ω), electroaccepting power (ω<sup>+</sup>), and electrodonating power (ω<sup>−</sup>) were studied. After their analysis, these values proved suitable for use as sensitizers. The free energy of electron injection (∆<i>G</i><sub>inject</sub>) was calculated with values between 1.203 and 1.683 eV, indicating a sufficient driving force for electron injection. Light-harvesting efficiency (LHE) and excited-state lifetime (τ) were estimated and analyzed. Time-dependent density functional theory (TD-DFT) with M06-2X/6-31G(d) and M06-2X/6-31G(d) + DZVP levels of calculation were used to determine the absorption wavelengths, oscillator strengths, and electron transitions. The incorporation of tellurium and selenium in the π-bridge reduced the HOMO–LUMO gap, enhanced charge transfer, and increased chemical stability. The best-performing sensitizer, MeTTe, exhibited a HOMO–LUMO gap of 2.715 eV, a high electrophilicity index (3.51 eV), and a long excited-state lifetime (9.73 ns).</p>

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Computational analysis of chalcogen-enhanced triphenylamine–based D-π-A sensitizers for DSSCs: a DFT study

  • 期刊论文

  • 发表日期：

    2025年1月14日

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  • Alberto Baez-Castro,
  • Carlos A. Peñuelas,
  • Rody Soto-Rojo,
  • Samuel Soto-Acosta,
  • Tomas Delgado-Montiel,
  • Manuel Luque-Román,
  • María Edith Ruelas-Ávila,
  • Daniel Glossman-Mitnik,
  • Jesús Baldenebro-López

摘要

Computational analysis of nine designs of triphenylamine-based sensitizers with donator-π-bridge-acceptor (D-π-A) structure for dye-sensitized solar cells (DSSC) was carried out via density functional theory (DFT). The purpose of this work was the modification of dye CP-II to improve the properties in DSSC with a series of changes using halogens like fluorine and chlorine in the donor group and chalcogens in the π-bridge. M06/6-31G(d) and M06/6-31G(d) + DZVP levels of calculation were utilized to determine ground state geometry optimization, frontier molecular orbitals, and their energy levels. The LUMO levels ranged from − 2.402 to − 2.568 eV, making them suitable for electron injection into the TiO₂ conduction band. Chemical reactivity parameters such as chemical hardness (η), electrophilicity index (ω), electroaccepting power (ω+), and electrodonating power (ω−) were studied. After their analysis, these values proved suitable for use as sensitizers. The free energy of electron injection (∆Ginject) was calculated with values between 1.203 and 1.683 eV, indicating a sufficient driving force for electron injection. Light-harvesting efficiency (LHE) and excited-state lifetime (τ) were estimated and analyzed. Time-dependent density functional theory (TD-DFT) with M06-2X/6-31G(d) and M06-2X/6-31G(d) + DZVP levels of calculation were used to determine the absorption wavelengths, oscillator strengths, and electron transitions. The incorporation of tellurium and selenium in the π-bridge reduced the HOMO–LUMO gap, enhanced charge transfer, and increased chemical stability. The best-performing sensitizer, MeTTe, exhibited a HOMO–LUMO gap of 2.715 eV, a high electrophilicity index (3.51 eV), and a long excited-state lifetime (9.73 ns).