A First-principles study based on density functional theory was conducted to examine the different properties of pure and Sr-doped-KNbO3-perovskites materials such as structural, optical, and electronic properties. The current research was conducted by using CASTEP (Cambridge Serial Total Energy Package) code with USP (Ultra-soft Pseudo-potential) and PBE (Perdew Burke-Ernzerhof) exchange co-relational functional of GGA (Generalized Gradients Approximation). By using a generalized gradient approximation (GGA) and an ultra-soft pseudo potential. The Sr effect on structural, electronic, and optical properties of Sr-doped-KNbO3 was investigated using a generalized gradient approximation (GGA) and an ultra-soft pseudo-potential. The band gap of Sr-doped-KNbO3 was found to remarkably increased from 1.50 eV to 1.83 eV after the doping of Strontium (Sr) with various percentages (0%, 12.5%, 25%, 37.5%). Under the DFT study, strontium(Sr) is appropriate material for increasing the band gap of KNbO3. Owing to the difference in ionic radii of Mo and Sr volume of crystal cells also decreased from 82.68 to 42.89A3 after the doping of Strontium (Sr). The nature of the band gap was found indirect moreover band gap indicated that the material was a prominent semiconductor. A significant increment was found in the band gap and optical conductivity. After the substitution of strontium (Sr) impurities, the energy absorption peaks increased. It was also observed that after doping with Sr optical conductivity shifted toward larger energies because of the band gap. Sr-doped-KNbO3 has high optical conductivity, refractive index, and energy absorption making it an appropriate material for Perovskite solar cell applications.
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