Investigation of the Optoelectronic Characteristics of Lead-free SrGaF₃ Perovskite in the Context of Density Functional Theory

Investigating the characteristics and possible applications of SrGaF <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> is the goal of this study. In order to perform this, the structural, optical, and electrical characteristics of the SrGaF <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> perovskites were assessed using the density functional theory (DFT) approach within the CASTEP software. The computed tolerance factor and formation enthalpy verify the chemical and thermodynamic stability of SrGaF <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> , which was established by structural analysis. SrGaF <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> has been determined to be an indirect band gap semiconductor with a band gap energy of 0.259 electron volts (eV) based on the examination of the electronic band structure. The reported band gap was validated by the density of states of the SrGaF <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> perovskite structure. The structure is ductile and has good mechanical properties, according to the compound's mechanical parameters, which include bulk modulus, Young's modulus, and Poisson's ratio. SrGaF <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> has a greater absorption coefficient, dielectric function, and reflectivity, according to an analysis of its optical characteristics. Its suitability for use in optoelectronic devices is determined to a large extent by these features. The results of the DFT analysis indicate that SrGaF <inf xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">3</inf> has a band gap that falls within the range of semiconductors. Its attractive optical properties make it an excellent choice for use in optoelectronic applications such as solar cells.