Unveiling the essential physical properties of indium-based thermodynamically stable delafossites XInO2 (X = Na, K) as an energy harvesting material: a systematic first-principles studyMuhammad Jawad, Amin Ur Rahman, Shafaat Hussain Mirza, Sikander Azam, Noor ul Amin, Muhammad Faizan, and Naqash Hussain Malik Department of Physics, Faculty of Engineering and Applied Sciences, RIPHAH International University, Islamabad, Pakistan
E-mail: shmthephysicist@gmail.com Received: 11 October 2024 Accepted: 20 January 2025 Abstract: 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. Keywords: First-principle calculations; Density functional theory; PBE-GGA; Optoelectronic properties; TB-mBJ; Wien2K; Thermoelectric properties Full paper is available at www.springerlink.com. DOI: 10.1007/s11696-025-03930-y
Chemical Papers 79 (4) 2357–2373 (2025) |
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