Investigating Doping‐Induced Transformations in Cubic ASnO₃ (A = Ba, Ca, Sr): An Ab Initio Approach

The properties of isoelectronically doped perovskite stannates (ASnO 3 A = Ba, Sr, Ca) are investigated, focusing on their structural, electronic, and optical properties. First‐principles techniques based on density functional theory (DFT) are employed, incorporating the HSE06 hybrid functional for the calculations. The defect formation energy calculations reveal that Sr‐doped CaSnO 3 (Sr x Ca 1− x SnO 3 ) are the most thermodynamically stable configuration with defect formation energies as low as −2.55 eV and enhanced mechanical stability, while Ba‐doped SrSnO 3 (Ba x Sr 1− x SnO 3 ) show a balance in ductility, optical transparency, and stability. However, Ca‐doped BaSnO 3 (Ca x Ba 1− x SnO 3 ) series are less stable but offer reduced bandgaps, favoring electrical conductivity. These insights highlight the potential of ASnO 3 stannates in transparent conductive oxide applications, offering pathways for designing advanced optoelectronic materials.