Bairwa Jitendra Kumar, Rani Monika, Kamlesh Peeyush Kumar, Singh Rashmi, Rani Upasana, Al-Qaisi Samah, Kumar Tanuj, Kumari Sarita, Verma Ajay Singh
Department of Physics, University of Rajasthan, Jaipur, Rajasthan, 302004, India.
Department of Physics, Mohanlal Sukhadia University, Udaipur, Rajasthan, 313001, India.
J Mol Model. 2023 Nov 17;29(12):379. doi: 10.1007/s00894-023-05786-z.
In this study, the authors have investigated the structural, optoelectronic, thermoelectric, and thermodynamic properties of CaNaIO and SrNaIO double perovskite oxides. Both materials exhibit semiconductor behavior with direct band gaps (E) of 0.353 eV and 0.263 eV, respectively. Optical parameters like absorption coefficient α(ω), reflectivity R(ω), dielectric constants, and refractive index have been calculated. The most notable absorption peaks are identified at 5.52 eV (equal to 108.33 × 10 cm) in the case of CaNaIO and at 11.16 eV (equivalent to 118.17 × 10 cm) for SrNaIO. These findings suggest a promising outlook for applications in optoelectronics. Moreover, their commendably low thermal conductivity and a high figure of merit, particularly at low temperatures (100 K), indicate their effectiveness as thermoelectric materials. This analysis underscores that these materials hold potential as suitable candidates for n-type doping, making them well-suited for use in thermoelectric devices. Studying thermal properties, including thermal expansion, bulk modulus, acoustic Debye temperature, entropy, and heat capacity, contributes to understanding the materials' thermodynamic stability. The titled materials are dynamically stable. The analysis of these double perovskite materials highlights their potential across various technological applications due to their advantageous structural, electronic, optical, and transport properties, offering new possibilities in material science and technology development.
The study utilized the full potential linearized augmented plane wave (FP-LAPW) method in conjunction with density functional theory within the WIEN2k simulation code. This approach is widely recognized as one of the most dependable methods for evaluating the photovoltaic characteristics of semiconducting perovskites. The thermoelectric properties were ascertained using the rigid band approach and the constant scattering time approximation, both implemented in the BoltzTraP computational code.
在本研究中，作者研究了CaNaIO和SrNaIO双钙钛矿氧化物的结构、光电、热电和热力学性质。两种材料均表现出半导体行为，直接带隙（E）分别为0.353 eV和0.263 eV。已计算出吸收系数α(ω)、反射率R(ω)、介电常数和折射率等光学参数。在CaNaIO的情况下，最显著的吸收峰在5.52 eV（等于108.33×10 cm）处，而对于SrNaIO，吸收峰在11.16 eV（相当于118.17×10 cm）处。这些发现表明其在光电子学应用方面前景广阔。此外，它们极低的热导率和高优值，特别是在低温（100 K）下，表明它们作为热电材料的有效性。该分析强调这些材料具有作为n型掺杂合适候选材料的潜力，使其非常适合用于热电装置。研究包括热膨胀、体积模量、声学德拜温度、熵和热容量在内的热性质，有助于理解材料的热力学稳定性。标题中的材料是动态稳定的。对这些双钙钛矿材料的分析突出了它们由于其有利的结构、电子、光学和输运性质而在各种技术应用中的潜力，为材料科学和技术发展提供了新的可能性。
该研究在WIEN2k模拟代码中使用全势线性缀加平面波（FP-LAPW）方法结合密度泛函理论。这种方法被广泛认为是评估半导体钙钛矿光伏特性最可靠的方法之一。热电性质使用刚性带方法和恒定散射时间近似确定，这两种方法都在BoltzTraP计算代码中实现。
