Scholarlink

<p>This study comprehensively investigates the structural, mechanical, electronic, optical, and thermoelectric properties of the cubic double perovskites Cs<sub>2</sub>MoAgX<sub>6</sub> (X&#xa0;=&#xa0;Cl, F) using first-principles density functional theory (DFT) calculations. Structural optimization via the Birch-Murnaghan equation of state confirms stability, yielding lattice constants of 9.1636&#xa0;Å for Cs<sub>2</sub>MoAgF<sub>6</sub> and 10.4606&#xa0;Å for Cs<sub>2</sub>MoAgCl<sub>6</sub>. Mechanical analysis indicates both compounds are brittle. Electronic band structure calculations with the TB-mBJ potential reveal direct bandgaps of 2.4&#xa0;eV for Cs<sub>2</sub>MoAgF<sub>6</sub> and 1.84&#xa0;eV for Cs<sub>2</sub>MoAgCl<sub>6</sub>, confirming their semiconducting nature. Optical properties demonstrate that Cs<sub>2</sub>MoAgCl<sub>6</sub> exhibits superior performance with a high absorption coefficient (250 × 10<sup>4</sup>&#xa0;cm<sup>−1</sup>) and significant optical conductivity (7000&#xa0;Ω<sup>−1</sup>&#xa0;cm<sup>−1</sup>), making it ideal for visible-light optoelectronics. Conversely, Cs<sub>2</sub>MoAgF<sub>6</sub> shows a blue-shifted response suited for UV applications. Thermoelectric analysis indicates Cs<sub>2</sub>MoAgCl<sub>6</sub> maintains a promising figure of merit (ZT) across a 200–800&#xa0;K temperature range, highlighting its potential for high-temperature thermoelectric applications. These results establish Cs<sub>2</sub>MoAgCl<sub>6</sub> as a highly promising candidate for solar energy conversion and thermoelectric devices.</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

Exploring the optoelectronic and thermoelectric potential of Cs2MoAgX6 (X = Cl, F) double perovskites via first-principles calculations

  • 期刊论文

  • 发表日期：

    2026年2月19日

查看全文
  • Gohar Ayub,
  • Mubashir Hussain,
  • Salma Alshehri,
  • M. D. Alshahrani,
  • Nourreddine Sfina,
  • Saleha Qissi,
  • Nasir Rahman

摘要

This study comprehensively investigates the structural, mechanical, electronic, optical, and thermoelectric properties of the cubic double perovskites Cs2MoAgX6 (X = Cl, F) using first-principles density functional theory (DFT) calculations. Structural optimization via the Birch-Murnaghan equation of state confirms stability, yielding lattice constants of 9.1636 Å for Cs2MoAgF6 and 10.4606 Å for Cs2MoAgCl6. Mechanical analysis indicates both compounds are brittle. Electronic band structure calculations with the TB-mBJ potential reveal direct bandgaps of 2.4 eV for Cs2MoAgF6 and 1.84 eV for Cs2MoAgCl6, confirming their semiconducting nature. Optical properties demonstrate that Cs2MoAgCl6 exhibits superior performance with a high absorption coefficient (250 × 104 cm−1) and significant optical conductivity (7000 Ω−1 cm−1), making it ideal for visible-light optoelectronics. Conversely, Cs2MoAgF6 shows a blue-shifted response suited for UV applications. Thermoelectric analysis indicates Cs2MoAgCl6 maintains a promising figure of merit (ZT) across a 200–800 K temperature range, highlighting its potential for high-temperature thermoelectric applications. These results establish Cs2MoAgCl6 as a highly promising candidate for solar energy conversion and thermoelectric devices.