From stability to efficiency: Investigating SrGeO3 perovskite for sustainable energy solutions, ab initio study

The semiconductor perovskite SrGeO3 exhibits promising potential for renewable energy applications, particularly in photovoltaics and thermoelectrics. Density functional theory (DFT) and BoltzTraP calculations underscore its robust electronic properties, emphasizing implications for energy harvesting and thermal stability. Mechanical stability analysis confirms its suitability for high-temperature environments, supported by elevated melting and Debye temperatures. Moreover, defect analysis reveals the presence and stability of vacancies, antisites, and swaps in SrGeO3, providing valuable insights into their structural and electronic impacts. The SrGeO3 perovskite semiconductor material exhibits promising potential in renewable energy applications, particularly in photovoltaics, owing to its moderate energy gap (E-g) of 1.82 eV. Moreover, it emerges as a compelling candidate in the thermoelectric industry, boasting impressive high-temperature stability and significant thermo-power (Seebeck coefficient, S). Employing density functional theory (DFT) alongside the full potential linearized augmented plane wave (FP-LAPW) approach using GGA-mBJ approximation, our study elucidates SrGeO3's prowess as a semiconductor perovskite. By applying semi-classical Boltzmann transport theory integrated into the BoltzTraP package, we ascertain its transport coefficients, leveraging energy band structures from WIEN2k computations. Opto-electronic evaluations underscore its proficiency in light-harvesting for photovoltaic purposes. Additionally, we assess its crystal lattice's elastic stability, affirming its compliance with Born's mechanical stability criteria, indicative of ductile behavior. Evidently, its elevated melting temperature (Tm) and Debye temperature exceeding 400 K, coupled with robust bulk modulus and Young's modulus values, underscore its inherent hardness. Furthermore, our investigation delves into defects within the crystal lattice, shedding light on their occurrence and their impact on structural and electronic properties. Through meticulous analysis, we provide valuable insights into SrGeO3's potential as a robust material for various renewable energy technologies.