Elucidating The Semiconducting Nature of SrThO3 for Electronic Structure Engineering Using Density Functional Theory Method

In this study, the ground-state structural and electronic band structure of cubic SrThO3 (space group Pm3̅m, No. 221) were comprehensively investigated through first-principles calculations within the framework of density functional theory (DFT) at ambient conditions, as implemented in the Quantum Espresso software and code. The structural and electronic characteristics of pristine SrThO3 were calculated using the Generalized Gradient Approximation (GGA) within the Perdew Burke Ernzerhof (PBE) exchange–correlation functional. The structural parameters show good agreement with previously reported theoretical data, validating the reliability of the adopted methodology. The electronic band gap was calculated as 1.986 eV with direct band characterization. This paper focused on the investigation of the structural model and electronic behavior of pristine SrThO3 for understanding potential use in optoelectronics devices.