Scholarlink

<p>This study advances the field of emerging photovoltaics by exploring creative engineering specifically designed for perovskite (PSC) and organic solar cells (OSCs). This work presents the theoretical design of eight anthracene-based derivatives <b>(A3D1–A3D8)</b> using a push-pull molecular engineering approach, in which various electron-accepting groups are introduced via thiophene π-bridges onto a planar anthracene core functionalized with triphenylamine side units. These derivatives are systematically evaluated to identify their suitability as either hole-transport materials for PSCs or donor materials for OSCs. The tailored derivatives exhibit moderate to narrow optical bandgaps (1.12–2.14&#xa0;eV) and strong visible-light absorption, enabling complementary light harvesting that may support enhanced photocurrent generation when integrated with perovskite absorber layers. <b>A3D5</b> stands out as a transport material, featuring a wide bandgap of 2.14&#xa0;eV, a deep HOMO level (-5.30&#xa0;eV), and a considerable theoretically predicted hole transport integral (t<sub>h</sub> = 0.1522&#xa0;eV), making it well-suited for efficient PSC applications. Among the designed derivatives, <b>A3D3</b> exhibits a narrow bandgap (1.12&#xa0;eV), strong absorption in the near-infrared region (λ<sub>max</sub> = 805&#xa0;nm), a high dipole moment of 20.428 D in toluene, and the highest amount of charge transfer (ΔN<sub>max</sub> <b>=</b> 3.568e), making it a promising donor material for OSCs. These properties contribute to enhanced photocurrent generation and a simulated power conversion efficiency of up to 20.64%, outperforming the reference material Spiro-OMeTAD. Overall, this research expands our knowledge of push-pull engineering for these tunable anthracene-based derivatives, offering a plethora of opportunities for effective use in perovskite and organic 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

Theoretical investigation of hole transport and donor materials derived from anthracene with improved optoelectronic characteristics for perovskite and organic solar cell applications

  • 期刊论文

  • 发表日期：

    2025年8月30日

查看全文
  • Sidra Manzoor,
  • Faheem Abbas,
  • Ruba Munir,
  • Nimra Manzoor,
  • Gadah Albasher,
  • Muhammad Ishaq,
  • Muhammad Waqas,
  • Saima Noreen

摘要

This study advances the field of emerging photovoltaics by exploring creative engineering specifically designed for perovskite (PSC) and organic solar cells (OSCs). This work presents the theoretical design of eight anthracene-based derivatives (A3D1–A3D8) using a push-pull molecular engineering approach, in which various electron-accepting groups are introduced via thiophene π-bridges onto a planar anthracene core functionalized with triphenylamine side units. These derivatives are systematically evaluated to identify their suitability as either hole-transport materials for PSCs or donor materials for OSCs. The tailored derivatives exhibit moderate to narrow optical bandgaps (1.12–2.14 eV) and strong visible-light absorption, enabling complementary light harvesting that may support enhanced photocurrent generation when integrated with perovskite absorber layers. A3D5 stands out as a transport material, featuring a wide bandgap of 2.14 eV, a deep HOMO level (-5.30 eV), and a considerable theoretically predicted hole transport integral (th = 0.1522 eV), making it well-suited for efficient PSC applications. Among the designed derivatives, A3D3 exhibits a narrow bandgap (1.12 eV), strong absorption in the near-infrared region (λmax = 805 nm), a high dipole moment of 20.428 D in toluene, and the highest amount of charge transfer (ΔNmax = 3.568e), making it a promising donor material for OSCs. These properties contribute to enhanced photocurrent generation and a simulated power conversion efficiency of up to 20.64%, outperforming the reference material Spiro-OMeTAD. Overall, this research expands our knowledge of push-pull engineering for these tunable anthracene-based derivatives, offering a plethora of opportunities for effective use in perovskite and organic photovoltaics.