Scholarlink

<p>The perovskite oxide has high performance in energy storage and conversion devices. In general perovskite family has great compatibility for renewable energy and optoelectronics devices in modern era. In this research, the compounds (B/Al/Ga)SbO<sub>3</sub> have been explored for their mechanical, structural, electronic, optical and thermoelectric properties. These attributes computed with WEIN2K which is based on density functional theory (DFT). The structural parameters that are derived through energy optimization are calculated using GGA. The structures are proven to be structurally, thermodynamically and mechanically stable. BSbO<sub>3</sub> have ductile behavior, whereas AlSbO<sub>3</sub>, and GaSbO<sub>3</sub> exhibits brittle characteristics. The calculated band gaps with TB-mBJ are 2.4&#xa0;eV, 2.1&#xa0;eV, and 1.98&#xa0;eV for BSbO<sub>3</sub>, AlSbO<sub>3</sub> and GaSbO<sub>3</sub>, respectively. Several optical parameters suggest the highest absorption for all structures in the UV region. The transport characteristics also exhibit good response for all materials suggesting their useful insight for renewable energies.</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

A comprehensive insight to the mechanical, thermodynamic, structural, transport and optoelectronic attributes of (B/Al/Ga)SbO3 for sustainable energy applications

  • 期刊论文

  • 发表日期：

    2025年12月9日

查看全文
  • Nabia Ahmed,
  • Quratul Ain,
  • Abhinav Kumar,
  • Youssef Trabelsi,
  • Ankit Dilipkumar Oza,
  • Toheed Akhter,
  • Junaid Munir

摘要

The perovskite oxide has high performance in energy storage and conversion devices. In general perovskite family has great compatibility for renewable energy and optoelectronics devices in modern era. In this research, the compounds (B/Al/Ga)SbO3 have been explored for their mechanical, structural, electronic, optical and thermoelectric properties. These attributes computed with WEIN2K which is based on density functional theory (DFT). The structural parameters that are derived through energy optimization are calculated using GGA. The structures are proven to be structurally, thermodynamically and mechanically stable. BSbO3 have ductile behavior, whereas AlSbO3, and GaSbO3 exhibits brittle characteristics. The calculated band gaps with TB-mBJ are 2.4 eV, 2.1 eV, and 1.98 eV for BSbO3, AlSbO3 and GaSbO3, respectively. Several optical parameters suggest the highest absorption for all structures in the UV region. The transport characteristics also exhibit good response for all materials suggesting their useful insight for renewable energies.