Electronic structure and optical properties of In-doped SrTiO3 by density function theory

The effect of In doping on the electronic structure and optical properties of SrTiO3 is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory （DFT）. The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands （VBs） for SrTi1-x InxO3 with x = 0.125 and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states （DOS） of SrTi0.875In0.125O3 that the band structure of p-type SrTIO3 can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states （PDOS） of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO3 is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.

Electronic structure and optical properties of In-doped SrTiO3 by density function theory

The effect of In doping on the electronic structure and opticalproperties of SrTiO$_{3}$ is investigated by thefirst-principles calculation of plane wave ultra-softpseudo-potential based on the density function theory (DFT). Thecalculated results reveal that due to the hole doping, the Fermilevel shifts into valence bands (VBs) forSrTi$_{1-x}$In$_{x}$O$_{3 }$ with $x=0.125$ and the systemexhibits p-type degenerate semiconductor features. It issuggested according to the density of states (DOS) ofSrTi$_{0.875}$In$_{0.125}$O$_{3}$ that the band structure ofp-type SrTiO$_{3}$ can be described by a rigid band model. Atthe same time, the DOS shifts towards high energies and theoptical band gap is broadened. The wide band gap, smalltransition probability and weak absorption due to the lowpartial density of states (PDOS) of impurity in the Fermi levelresult in the optical transparency of the film. The opticaltransmittance of In doped SrTiO$_{3}$ is higher than 85{%} in avisible region, and the transmittance improves greatly. And thecut-off wavelength shifts into a blue-light region with theincrease of In doping concentration.