Investigation of Structural, Electronic, and Optical Properties of SrTiO۳ and SrTi۰.۹۴Ag۰.۰۶O۳ Quantum Dots Based Semiconductor Using First Principle Approach

Due to the legitimate crystal size of SrTiO۳, in this work, a synthesized compound was introduced and structurally characterized as the quantum dots. The crystal of SrTiO۳ was designed using computational tools. There is no obtainable information for hypothetical and conceptual studies, and computational studies. First, using the CASTAP code from material studio ۸.۰ the structural geometry was optimized using the generalized gradient approximation (GGA) with the hybrid functional, Perdew-Burke-Ernzerhof (PBE) to calculate the electronic structure, geometry, and optical properties for the SrTiO۳. The crystal size of the optimized structure was ۲.۰ nm for both SrTiO۳ and SrTi۰.۹۴Ag۰.۰۶O۳, which stays in quantum dots. With the help of GGA with PBE,  the band gap was recorded at ۱.۷۷ eV, and for evaluating the nature of ۵s, ۴p, and ۳d orbitals for a Sr atom, ۴s, ۳p and ۳d orbitals for Ti atom, ۵s, ۴p, and ۴d orbitals for Ag atom and ۲s, and ۲p orbitals for O atom for SrTiO۳ are obtained. Density of state(DOS) and the partial Density of state(PDOS) of SrTi۰.۹۴Ag۰.۰۶O۳ were replicated. The optical properties, like absorption, reflection, refractive index, and conductivity, were replicated, dielectric function and loss function was computed. By replacing the Ti atom on SrTiO۳ ۶% Ag atom was doped to elaborate the demeanor nature, and because of this ۰.۰۰ eV band gap was obtained having a molecular formula by SrTi۰.۹۴Ag۰.۰۶O۳ , as well as the optical conductivity and optical absorption was soared compared with parent SrTiO۳.