Scholarlink

<p>This study investigates the optoelectronic and photovoltaic attributes of six new molecules featuring the unsymmetrical donor molecule benzothiadiazole (BTD3) using density functional theory. Theoretical investigations were carried out at the ωB97XD/6311G level to evaluate parameters such as frontier molecular orbitals (FMOs), absorption spectra, reorganization energy (RE), dipole moment, excitation energy, exciton binding energy, fill factor, and open-circuit voltage. Among designed molecules (B1-B6), B4 exhibits the longest wavelength absorption (543&#xa0;nm), maximum dipole moment (13.653D), facilitating enhanced charge transfer, indicating its suitability for efficient charge transport. B4 molecule also displays the lowest values of excitation energy in both gas (1.375&#xa0;eV) and solvent phase (2.282&#xa0;eV), and the lowest adiabatic IP value (2.11) out of all the molecules explored. B6 shows the highest values of V<sub>OC</sub> (2.9&#xa0;V) and FF (0.973), respectively, showing its strong photovoltaic potential.</p> Graphical Abstract <p></p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

End-capped engineering of benzothiadiazole (BTD3) for enhanced photovoltaic applications: a computational study

  • 期刊论文

  • 发表日期：

    2026年4月3日

查看全文
  • Hafiza Nimra Zafar,
  • Najam Ul Hassan,
  • Yasir Altaf,
  • Muhammad Kamran Shehzad,
  • Muhammad Farhan Waris,
  • Fahim Ahmed

摘要

This study investigates the optoelectronic and photovoltaic attributes of six new molecules featuring the unsymmetrical donor molecule benzothiadiazole (BTD3) using density functional theory. Theoretical investigations were carried out at the ωB97XD/6311G level to evaluate parameters such as frontier molecular orbitals (FMOs), absorption spectra, reorganization energy (RE), dipole moment, excitation energy, exciton binding energy, fill factor, and open-circuit voltage. Among designed molecules (B1-B6), B4 exhibits the longest wavelength absorption (543 nm), maximum dipole moment (13.653D), facilitating enhanced charge transfer, indicating its suitability for efficient charge transport. B4 molecule also displays the lowest values of excitation energy in both gas (1.375 eV) and solvent phase (2.282 eV), and the lowest adiabatic IP value (2.11) out of all the molecules explored. B6 shows the highest values of VOC (2.9 V) and FF (0.973), respectively, showing its strong photovoltaic potential.

Graphical Abstract