Physical Properties of Ba2XIO6 (X = Ag, Na) Double Perovskite Oxides for Energy Harvesting Devices

• Published in: Arabian journal for science and engineering (2011) 2023, Vol.48 (1), p.779-787
• Main Authors: Kazim, Muhammad Zafarullah, Yaseen, Muhammad, Ghaffar, Abdul, Bhatti, Ijaz Ahmad
• Format: Article
• Language: English
• Subjects: Barium; Electrical resistivity; Energy gap; Energy harvesting; Engineering; Figure of merit; Humanities and Social Sciences; Lattice parameters; Mathematical analysis; multidisciplinary; Optimization; Optoelectronic devices; Perovskites; Physical properties; Power factor; Research Article-Physics; Science; Solar energy; Temperature dependence; Thermal conductivity
• ISSN: 2193-567X; 1319-8025; 2191-4281
• DOI: 10.1007/s13369-022-06985-1

Herein, we have presented systematic DFT calculations for physical properties of barium-based periodate double perovskite oxides Ba 2 AgIO 6 and Ba 2 NaIO 6 in cubic phase. Our calculations show that both compounds are stable in cubic phase with tolerance factor ( τ G ) of 0.96/0.92 for Ag/Na based studied compounds. Optimization spectra reveal the nonmagnetic nature with lattice constants 8.46/8.48 Å for Ba 2 (Ag/Na)IO 6 DPs. Band gaps ( E g ) for both compounds calculated with modified Becke–Johnson (mBJ) potential are recorded as 1.9 eV and 3.2 eV, respectively. Furthermore, optical parameters have been calculated, which reveals the Ba 2 AgIO 6 as a potential candidate for solar energy harvesting, while the wide optical band gap of Ba 2 NaIO 6 makes it suitable for UV sensors. Variations of temperature dependent thermal conductivity ( κ ), electrical conductivity ( σ ), see-beck coefficient ( S ), power factor (PF) and figure of merit (ZT) have also been investigated. Recorded ZT values are 0.63 and 0.75 for Ba 2 AgIO 6 and Ba 2 NaIO 6 , respectively, paired with strong optical absorption which suggest that both compounds are potential candidate for different optoelectronic and thermoelectric devices for energy harvesting.