4. Conclusion:
In the recent work we applied the first-principles calculations on the
basis of DFT to explore the outcomes of Ag on structural analysis,
optical and electronic properties of SrTiO3 compound.
Our calculated structures match those reported in the literatures and
are discussed in the context of Ag-doping. Before doping and after
doping of Ag, we measured the band structure of SrTiO3.
Furthermore, using the concepts of TDOS and PDOS, the ‘’band structure”
both events are thoroughly investigated. After Ag doping, we observe
that the Fermi level shifts near to conduction band, similar to activity
of n-type degenerate semiconductors. With comparison of pure
SrTiO3, the introduction of new Ag DOS at G points leads
to the decrease in optical band gap. Moreover, at the conduction band,
the partial density of states (PDOS) of SrTiO3 changes
generally. As a result, we conclude that Ag doping has an effect on the
electronic band structure of SrTiO3.
SrTiO3 doping with Ag has improved optical properties
and its ability of converting to direct band gap results it in a perfect
choice for optoelectronic applications.