Scholarlink

<p>Metal halide double perovskites are promising for photovoltaic and photocatalytic applications due to their structural stability and strong visible light absorption. However, many double halide perovskites possess large bandgaps. A<sub>2</sub>AgInX<sub>6</sub> (A = Cs⁺, Rb⁺, K⁺; X = I⁻, Br⁻, Cl⁻) is the direct bandgap semiconductor. This study employs density functional theory to investigate the structural, mechanical, electronic, and optical properties of Cs<sub>2</sub>AgInBr<sub>6-x</sub>I<sub>x</sub> (<i>x</i> = 2, 4, 6). Iodine doping effectively narrows the bandgap from 1.9&#xa0;eV to 1.1&#xa0;eV. While Cs<sub>2</sub>AgInI<sub>6</sub> shows an ideal bandgap but mechanical instability, the intermediate compositions provide a good balance for photovoltaic and photocatalytic use.</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

First-principles study of Cs2AgInBr6–xIx (x = 2, 4, 6) for photovoltaic and photocatalysis applications

  • 期刊论文

  • 发表日期：

    2025年6月12日

查看全文
  • Hadeer H. AbdElAziz,
  • Laila Saad,
  • Waleed M. A. El Rouby,
  • M. H. Khedr,
  • Mohamed Taha

摘要

Metal halide double perovskites are promising for photovoltaic and photocatalytic applications due to their structural stability and strong visible light absorption. However, many double halide perovskites possess large bandgaps. A2AgInX6 (A = Cs⁺, Rb⁺, K⁺; X = I⁻, Br⁻, Cl⁻) is the direct bandgap semiconductor. This study employs density functional theory to investigate the structural, mechanical, electronic, and optical properties of Cs2AgInBr6-xIx (x = 2, 4, 6). Iodine doping effectively narrows the bandgap from 1.9 eV to 1.1 eV. While Cs2AgInI6 shows an ideal bandgap but mechanical instability, the intermediate compositions provide a good balance for photovoltaic and photocatalytic use.

Graphical abstract