Investigation of Structural, Electronic, and Optical Properties of SrTiO3 and SrTi0.94Ag0.06O3 Quantum Dots Based Semiconductor Using First Principle Approach

Due to the legitimate crystal size of SrTiO3, in this work, a synthesized compound was introduced and structurally characterized as the quantum dots. The crystal of SrTiO3 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 8.0 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 SrTiO3. The crystal size of the optimized structure was 2.0 nm for both SrTiO3 and SrTi0.94Ag0.06O3, which stays in quantum dots. With the help of GGA with PBE,  the band gap was recorded at 1.77 eV, and for evaluating the nature of 5s, 4p, and 3d orbitals for a Sr atom, 4s, 3p and 3d orbitals for Ti atom, 5s, 4p, and 4d orbitals for Ag atom and 2s, and 2p orbitals for O atom for SrTiO3 are obtained. Density of state(DOS) and the partial Density of state(PDOS) of SrTi0.94Ag0.06O3 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 SrTiO3 6% Ag atom was doped to elaborate the demeanor nature, and because of this 0.00 eV band gap was obtained having a molecular formula by SrTi0.94Ag0.06O3 , as well as the optical conductivity and optical absorption was soared compared with parent SrTiO3.