Prediction of new structures of TiO۲ for use in enegry applications

TiO۲ is a promising multifunctional semiconductor that can be used in numerous and low applications in the field of renewable energies. Due to its high stability, nontoxicitycost, TiO۲ becomes one of the most interested materials in energy production, conversion and storage. Crystal structure of any material affects its physical properties and for TiO۲ its performance is influenced by the crystal structure. These motivated us to do computational crystal prediction for TiO۲ by probing its potential energy surface. As the result, ۲۵ new crystal structures with relatively low energy were founded. Lattice parameters, coordination number of Ti atoms, energy bandgap and Ti-O bond length of each structure were calculated.

Keywords:

TiO۲ , crystal structur prediction , photocatalytic water splitting , thermoelectric , bandgap