Maqola

Investigation of structural, optical and thermodynamic properties of FrBO<sub>3</sub> (B = Ta, Nb) perovskites: first principles calculations

Muhammad Asif NawazDepartment of Physics , University of Sahiwal , Sahiwal , 57000 , PakistanSalman AhmedDepartment of Physics , University of Sahiwal , Sahiwal , 57000 , PakistanYousraDepartment of Physics , University of Sahiwal , Sahiwal , 57000 , PakistanManzoor SaltanDepartment of Physics , The University of Lahore , Lahore , PakistanSarmad Masood ShaheenDepartment of Physics , University of Sahiwal , Sahiwal , 57000 , PakistanMuhammad ImranEnvironment and Energy Material, School of Materials Science and Engineering, Beijing Institute of Technology , Beijing , 100081 , ChinaMuhammad RafiqueDepartment of Physics , University of Sahiwal , Sahiwal , 57000 , PakistanTariq MasoodDepartment of Physics , University of Sahiwal , Sahiwal , 57000 , PakistanAdeel AhmedCollege of Materials Science and Engineering, College of Chemistry and Chemical Engineering, Qingdao University , Qingdao 266071 , China

2023en

ABI

Annotatsiya

Abstract The utilization of inorganic cubic perovskite semiconductors has increased their prominence within industrial applications pertaining to optoelectronic and photovoltaic devices. Lead-free materials are currently receiving significant attention among many perovskite compounds, mostly due to their environmentally non-toxic nature. In the present work, the structural, optical, electronic, thermodynamic and mechanical properties of inorganic perovskites FrBO 3 (B = Ta, Nb) are discussed via generalized gradient approximation based on density functional theory. The band structure, density of states, absorption, dielectric function and reflectivity are calculated to describe electronic and optical properties of the compounds. The ground states lattice parameters are found to be 4.292 Å and 4.194 Å with direct band gap of 1.175 eV and 0.90 eV, respectively. The elastic constants and Debye temperature of FrBO 3 showed that the compounds are mechanically and thermodynamically stable. The results obtained by this study reveal that FrTaO 3 has superior absorption and conductivity making it a more suitable candidate for various optoelectronic devices.

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Identifikatorlar

DOI: 10.1515/zpch-2023-0348

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