Exploration of Structural, Electronic and Optical Properties of Be-doped BaTiO₃ Perovskite: First Principles DFT Calculations

Perovskite materials are currently gaining a lot of attention in the field of electronics and optoelectronic device applications. This investigation explores the observation of physical properties via doping into a potential perovskite material, BaTiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> . A comparative study of structural, electrical, and optical properties of pure and doped BaTiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> has been thoroughly examined in this work using the CASTEP code in the framework of DFT and the GGA-PBE correlation function. The findings unveil a noteworthy structural phase transition from a cubic to a tetragonal phase upon Be-doping in BaTiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> . The volume of doped BaTiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> undergoes a reduction, shrinking from 65.40 Å 3 to 62.85 Å 3 as lattice parameters decrease. Along with a little modification of other optical properties, the band gap increased somewhat from 1.75 eV to 1.81 eV when 25% Be atoms were added to the BaTiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> . In both pure and doped BaTiO <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> , indirect bandgap has been observed. Notably, the dielectric function and refractive index demonstrated relatively higher values after the incorporation of Be.