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<p>This study examines the properties of indium-based thermodynamically delafossites, namely XInO<sub>2</sub> (where <i>X</i> = Na, K), in their trigonal phase using GGA and mBJ techniques inside the DFT framework. It proves that these materials have an apparent bandgap that is indirect. The bandgap for NaInO<sub>2</sub> is 1.90 (GGA-PBE), 3.98 (mBJ), and 1.80 (GGA-PBE), 3.69 (mBJ) for KInO<sub>2</sub>. Stability was assessed using phonon band structures and molecular dynamics simulations; thermodynamic characteristics were examined using variables including heat capacity, enthalpy, entropy, and free energy. The optical characteristics of these materials were also investigated, and a range of factors, including refractive index and dielectric functions, were evaluated. Using BoltzTrap code analysis, the research looked at these material’s temperature-dependent characteristics in more detail. It focused on the materials thermal and electrical conductivities, the Seebeck coefficient, and other pertinent metrics. The first-principles calculation of the optical and thermoelectric characteristics offers a new direction for further experimental research on their use in renewable energy devices.</p>

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Unveiling the essential physical properties of indium-based thermodynamically stable delafossites XInO2 (X = Na, K) as an energy harvesting material: a systematic first-principles study

  • 期刊论文

  • 发表日期：

    2025年2月7日

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  • Muhammad Jawad,
  • Amin Ur Rahman,
  • Shafaat Hussain Mirza,
  • Sikander Azam,
  • Noor ul Amin,
  • Muhammad Faizan,
  • Naqash Hussain Malik

摘要

This study examines the properties of indium-based thermodynamically delafossites, namely XInO2 (where X = Na, K), in their trigonal phase using GGA and mBJ techniques inside the DFT framework. It proves that these materials have an apparent bandgap that is indirect. The bandgap for NaInO2 is 1.90 (GGA-PBE), 3.98 (mBJ), and 1.80 (GGA-PBE), 3.69 (mBJ) for KInO2. Stability was assessed using phonon band structures and molecular dynamics simulations; thermodynamic characteristics were examined using variables including heat capacity, enthalpy, entropy, and free energy. The optical characteristics of these materials were also investigated, and a range of factors, including refractive index and dielectric functions, were evaluated. Using BoltzTrap code analysis, the research looked at these material’s temperature-dependent characteristics in more detail. It focused on the materials thermal and electrical conductivities, the Seebeck coefficient, and other pertinent metrics. The first-principles calculation of the optical and thermoelectric characteristics offers a new direction for further experimental research on their use in renewable energy devices.