Ab initio stability to efficiency study of SrGeO₃ perovskite

Abstract: 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. Graphical abstract: (Figure presented.) Highlights: 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. Discussion: The deployment of SrGeO₃ in advanced energy applications highlights significant progress but also stirs concerns regarding its environmental footprint, prompting a need for more sustainable production practices. Exploring the potential of SrGeO₃ in thermoelectric and photovoltaic systems raises important questions about the role of government regulations in ensuring safe and responsible use, while addressing the environmental and health implications of these new materials. Controversies may arise over the economic practicality and long-term sustainability of integrating SrGeO₃ into mainstream energy solutions, necessitating a balanced approach that considers economic benefits, technological breakthroughs, and environmental impact.