Scholarlink

<p>This quantum mechanical study has focused on designing thirteen hole transport materials (HTMs) based on five-membered imidazole (IM) ring for perovskite solar cells (PSCs) to discover optoelectronic properties by enhanced charge mobility for PSCs. The HTMs included an imidazole ring attached to two p-OCH<sub>3</sub>-C<sub>6</sub>H<sub>5</sub> moieties and one phenyl ring that was functionalized by neutral (H), electron-donating (Me, OMe) and electron-withdrawing groups (COOH, NO<sub>2</sub>) in ortho, meta, and para positions. Using density functional theory (DFT) and Marcus hopping model, electronic, optical, structural, hole mobility, and photovoltaic properties were calculated for the designed HTMs. Among all molecules, meta-substituted HTMs illustrated the highest hole mobility accompanied by great photovoltaic parameters. Finally, this work established that all IM-based samples substituted by varied neutral, electron donor, and electron acceptor moieties (predominantly the meta-substituted structures) could be very efficient HTMs for the PSC photovoltaics.</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

Hole mobility, optoelectronic, and photovoltaic properties of imidazole-based hole transport materials for perovskite solar cells

  • 期刊论文

  • 发表日期：

    2025年12月2日

查看全文
  • Sahar Hemmati Zamharir,
  • Zahra Shariatinia,
  • Morteza Vahedpour

摘要

This quantum mechanical study has focused on designing thirteen hole transport materials (HTMs) based on five-membered imidazole (IM) ring for perovskite solar cells (PSCs) to discover optoelectronic properties by enhanced charge mobility for PSCs. The HTMs included an imidazole ring attached to two p-OCH3-C6H5 moieties and one phenyl ring that was functionalized by neutral (H), electron-donating (Me, OMe) and electron-withdrawing groups (COOH, NO2) in ortho, meta, and para positions. Using density functional theory (DFT) and Marcus hopping model, electronic, optical, structural, hole mobility, and photovoltaic properties were calculated for the designed HTMs. Among all molecules, meta-substituted HTMs illustrated the highest hole mobility accompanied by great photovoltaic parameters. Finally, this work established that all IM-based samples substituted by varied neutral, electron donor, and electron acceptor moieties (predominantly the meta-substituted structures) could be very efficient HTMs for the PSC photovoltaics.