Scholarlink

<p>Boron-dipyrromethene (BODIPY) cores are widely employed in organic and dye-sensitized solar cells attributed to their excellent photophysical properties and ease of structural modification. In this study, five novel BODIPY-based donor molecules (A1–A5) were designed by strategically modifying the π-bridges of a reference compound (R) to improve the efficacy of organic solar cells (OSCs). Density Functional Theory calculations at the B3LYP/6-31G (d,p) level were used to investigate their optoelectronic properties. The designed molecules exhibited reduced band gaps, enhanced absorption, and improved dipole moment compared to R. Among them, A2 showed the narrowest energy gap (1.41&#xa0;eV) and high predicted efficiency. All the compounds demonstrated lower reorganization energies, improved charge mobilities, and greater open circuit voltage. Power conversion efficiencies ranging from 1.5 to 4.1% significantly outperformed R (0.71%). The charge transfer analysis of A2 with OIDTBR confirmed strong donor–acceptor interactions. These findings suggest that A1–A5 are promising candidates for high-efficiency OSC applications.</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

Strategic π-bridge modification of a BODIPY-based donor for enhanced charge transport and photovoltaic efficiency in organic solar cells

  • 期刊论文

  • 发表日期：

    2026年3月9日

查看全文
  • Muhammad Ijaz,
  • Fatiqa Zafar,
  • Waseeq-ul-Islam Zafar,
  • Asifa Rani,
  • Riaz Hussain,
  • Ahmad Faraz,
  • Javed Iqbal,
  • Muhammad Adnan,
  • Ayesha Khanum

摘要

Boron-dipyrromethene (BODIPY) cores are widely employed in organic and dye-sensitized solar cells attributed to their excellent photophysical properties and ease of structural modification. In this study, five novel BODIPY-based donor molecules (A1–A5) were designed by strategically modifying the π-bridges of a reference compound (R) to improve the efficacy of organic solar cells (OSCs). Density Functional Theory calculations at the B3LYP/6-31G (d,p) level were used to investigate their optoelectronic properties. The designed molecules exhibited reduced band gaps, enhanced absorption, and improved dipole moment compared to R. Among them, A2 showed the narrowest energy gap (1.41 eV) and high predicted efficiency. All the compounds demonstrated lower reorganization energies, improved charge mobilities, and greater open circuit voltage. Power conversion efficiencies ranging from 1.5 to 4.1% significantly outperformed R (0.71%). The charge transfer analysis of A2 with OIDTBR confirmed strong donor–acceptor interactions. These findings suggest that A1–A5 are promising candidates for high-efficiency OSC applications.