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High thermoelectric and opto-electronic properties of Ba3NX3 (X=F, Cl) perovskite: Insights from DFT computation

Amnah Mohammed AlsuhaibaniDepartment of Physical Sport Sciences, College of Sport Sciences & Physical Activity, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi ArabiaAminaDepartment of Physics, Bacha Khan University Charsadda, PakistanFida RehmanDepartment of Physics, Khushal Khan Khattak University Karak, 27200, KPK, PakistanMaryam LiaqatDepartment of Computational Physics, University of Okara, PakistanA.M. QuraishiDepartment of Electrical Engineering, College of Engineering, Qassim University, Buraydah, 51452, Saudi ArabiaMuyassar NorberdiyevaDepartment of Chemistry and Its Teaching Methods, Tashkent State Pedagogical University, Tashkent, UzbekistanAbd UllahImran KhanDepartment of Physics, Pukyong National University, Busan, South KoreaVineet TirthMechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Saudi ArabiaRawaa M. MohammedAli AlgahtaniMechanical Engineering Department, College of Engineering, King Khalid University, Abha, 61421, Asir, Saudi ArabiaMoamen S. RefatDepartment of Chemistry, College of Science, Taif University, P.O. Box 11099, Taif, 21944, Saudi ArabiaAbid ZamanDepartment of Physics, Riphah International University Islamabad, 44000, Pakistan

Radiation Physics and Chemistryjournal2024en

ABI

Annotatsiya

Researchers are working for discovering smart and efficient materials to cope with energy crises. Amongst them, Perovskite are explored extensively by researchers owing to their role in energy harvesting. In this study, structural, elastic, electronic, optical and thermoelectric properties of halide perovskites Ba 3 NX 3 (X = F, Cl) have been explored by using density functional theory techniques. The permissible values of tolerance factor and formation energy ensure the structural and thermodynamic stability of these compounds. Band structure calculations revealed that both materials have semiconducting nature, with the band gap of ∼2.1 eV and 1.9 eV for Ba 3 NF 3 and Ba 3 NCl 3 respectively. The elastic constants suggest both compounds are mechanically stable and exhibit ductile nature. Optical response is studied in the energy range of 0–40 eV of photons. The absorption peaks are observed from 2 eV to 25 eV. Furthermore, it is observed that the relaxation time for Ba 3 NF 3 is longer than Ba 3 NCl 3 . Thermoelectric properties such as Seebeck coefficient, electrical conductivity electronic thermal conductivity and figure of merit (ZT) are obtained using BoltzTrap2 code. It is observed that for both materials Seebeck coefficient has almost same maximum value of 1.54 × 10 −3 V/K at 300K. The ZT values are found to be 1.23 for Ba 3 NF 3 while 0.9 for Ba 3 NCl 3 at 700K. This work demonstrates that these halides perovskites have a lot of potentiality to prove themselves as best candidates for solar cells and for thermoelectric devices. • Physical characteristics of the semiconductor halide perovskites Ba 3 NX 3 (X = F, Cl) are investigated through VASP code. • The compounds are semiconductors with direct band gap. • IR-elast package is used for computation of elastic constant. • Both semiconductors are structurally and mechanically stable. • Figure of merit (ZT) is 1.23 for Ba 3 NF 3 and 0.9 for Ba 3 NCl 3 at 700 K.

Hali tarjima qilinmagan

Mavzular

Perovskite Materials and Applications Advanced Thermoelectric Materials and Devices Heusler alloys: electronic and magnetic properties

Identifikatorlar

DOI: 10.1016/j.radphyschem.2024.112129

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