Мақола

Study of structural, electronic, optical and mechanical properties of K2ScCuF6 and K2YCuF6 perovskites via DFT calculations

AminaDepartment of Physics, Bacha Khan University Charsadda, PakistanMuhammad UzairDepartment of Physics, University of Peshawar, Peshawar, 25120, KP, PakistanAmir Sohail KhanDepartment of Energy Systems Research, Ajou University, Suwon, 16499, Republic of KoreaA.M. QuraishiDepartment of Electrical Engineering, College of Engineering, Qassim University, Buraydah. 51452, Saudi ArabiaAlbandary AlmahriDepartment of Chemistry, College of Science and Humanities in Prince Sattam Bin Abdulaziz University Al-Kharj 11942, Saudi ArabiaMukhlisa SoliyevaDepartment of Physics and Teaching Methods, Tashkent State Pedagogical University, Tashkent, UzbekistanVineet TirthMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi ArabiaAli AlgahtaniMechanical Engineering Department, College of Engineering, King Khalid University, Abha 61421, Asir, Kingdom of Saudi ArabiaAbdullahDepartment of Physics, Bacha Khan University Charsadda, PakistanRawaa M. MohammedPh.D in clinical microbiology, College of Nursing, Al-Mustaqbal University, IraqMahidur R. SarkerInstitute of Visual Informatics, Universiti Kebangsaan Malaysia, Bangi 43600, Selangor, MalaysiaN. M. A. HadiaDepartment of Physics, College of Science, Jouf University, Sakaka 2014, Al-Jouf, Saudi ArabiaAbid ZamanDepartment of Physics, Riphah International University Islamabad 44000, Pakistan

Results in Physicsjournal2024en

ABI

Аннотация

Owing to their outstanding performance, environmental friendliness and stability, perovskite materials are becoming very important for solar cells, renewable energy sources and thermoelectric generators. This work uses the first-principles approach to explore the structural, electronic, optical and elastic characteristics of K2ScCuF6 and K2YCuF6 double perovskites. The negative formation energy in Birch-Murnaghan confirms the stability of the compounds in Fm3m (2 2 5) space group. The analysis of the electronic properties concluded that both K2ScCuF6 and K2YCuF6 are narrow band gap semiconductors materials, having 1.2 and 2.3 eV of bandgap energies, respectively. This was further verified by the density of states. The mechanical stability, ductility and anisotropic nature of the compounds was shown by analyzing their elastic constants. In addition, the optical properties showed transparency at low energy values but showed both transmission and absorption characteristics at higher energy levels. These interesting results imply that K2ScCuF6 and K2YCuF6 have significant potential in solar cells, light-emitting diodes (LEDs), smart windows, displays and sensors.

Ҳали таржима қилинмаган

Мавзулар

Heusler alloys: electronic and magnetic properties Thermal Expansion and Ionic Conductivity MXene and MAX Phase Materials

Идентификаторлар

DOI: 10.1016/j.rinp.2024.107845

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