Investigation of the suitability of the crystal structures formed by adding Sn, Ca, Mg and Al atoms to TiO2 surface by using density functional theory

The fact that fossil fuels harm the environment and their reserves are running out require an orientation to alternative energy sources. Solar energy, which is the most importanat of these alternative energy sources, cannot be utilized sufficiently. Systems that convert solar energy into electrical energy are photovoltaic systems. The biggest problem encountered in obtaining energy from photovoltaic systems is low energy efficiency and high cost. Therefore, in this study, the suitability of crystal structures formed by adding different atoms to dye sensitive solar cells, which are new generation solar cells, , to dye sensitive solar cells was investigated. Sn, Ca, Mg and Al elements were added to the TiO2 base by using the Quantum Espresso simulation program. The atomic structures, total energy, band gaps and state densities of the crystal structures (TiO2Sn, TiO2Ca, TiO2Mg and TiO2Al) formed by these elements added to the TiO2 base were investigated. Then, similar properties of the crystal structures (TiO2Sn2, TiO2Ca2, TiO2Mg2 and TiO2Al2) formed by adding two Sn, Ca, Mg and Al elements to the base of TiO2 were investigated again. The reason for adding one atom and then two atoms to the TiO2 base is to observe whether the properties of the crystal structures will change or not. As a result, by analyzing the data of crystal structures, it has been discussed in detail whether these structures are suitable for solar cell applications.