Investigation of structural, optical and thermodynamic properties of FrBO<sub>3</sub> (B = Ta, Nb) perovskites: first principles calculations
Muhammad Asif Nawaz, Salman Ahmed, Yousra, Manzoor Saltan, Sarmad Masood Shaheen, Muhammad Imran, Muhammad Rafique, Tariq Masood, Adeel Ahmed
Abstract
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.