The first principle calculation of electronic, optical and thermoelectric properties of doped SrTiO3 and nanostructures as a thermoelectric and photo-catalytic material
The main purpose of this project is to improve the photo-catalytic efficiency of the SrTiO3 and nanostructures by doping with some element in order to engineer the energy band gap of the co-doped SrTiO3 from ultraviolet spectrum to visible light spectrum which is more strong irradiance spectrum than ultra violet range. Therefore, the doped SrTiO3 can absorb more power from the sun light and increase the amount of hydrogen in the water splitting process. The second purpose of the project is to improve thermoelectric efficiency of SrTiO3 by doping heavy-ion atoms, i.e. Nb, Pr, Sm, La and Y. Firstly, finding the best condition for M-doped SrTiO3 where M= Nb, Pr, Sm, La and Y by calculating the thermoelectric properties of doped SrTiO3 in various levels of doping contents in the perovskite structure and compare the relationship between thermoelectric properties, including figure of merit (ZT), electrical conductivity, thermal conductivity, and power factor with temperature. Moreover, we also calculate the electronic properties, electron density and density of states, changing of density of states to find energy band gap.
