Ab initio Investigation of the Structural and Electronic Properties of Alkaline Earth Metal - TiO2 Natural Polymorphs

Titanium (IV) oxide (TiO2) has gained much attention due to its application in technologies such as optoelectronics, electronics, sensors, photocatalysts, and sustainable energy generation. However, optical absorption falls the ultraviolet part of electromagnetic spectrum, resulting a low ratio solar light. In addition, rapid electron-hole recombination limits photocatalytic activity. To extend range TiO2, structural chemical properties can be modified by adding various dopants tune electronic structure for applications within wider spectrum ideally towards visible region, which forms dominant spectrum. this study, three polymorphs TiO2 have been studied using density functional theory (DFT) implemented Quantum ESPRESSO simulation package. The exchange-correlation potential treated with generalised gradient approximation (GGA). Cationic substitution non-toxic alkaline earth metal Mg Ca carried out aim modifying TiO2. On 1–4% cationic substitution, there is slight expansion optimal unit cell volume modulation band gap raising valence maximum higher energies. dopant inter intra-band states are observed.