DENSITY FUNCTIONAL STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF Ca AND Mg DOPED TiO2

Abstract

The scarcity of affordable and environment-friendly sources of energy has led to emergence of photocatalysis to mitigate this problem. This is especially so if the photo catalysts are active in as much a wide region of the solar energy spectrum as possible. Environment-friendly, non-toxic and economical photocatalysts would find application in water treatment, providing another solution to the problem of clean water for domestic use. Of many materials available for photocatalysis is Titanium (IV) oxide (TiO2). It possesses many merits such as low cost, high photocatalytic activity, non-toxicity and high availability. However, drawbacks that limit its application include its optical absorption that falls in the ultraviolet part of the electromagnetic spectrum and rapid electron-hole recombination, which limits its photoquantum efficiency. To extend the optical absorption to a wider region of the solar energy spectrum, various dopants have been added to the oxide. In this study, the effect of doping rutile TiO2 with alkaline earth metals Ca and Mg is investigated using the Density Functional Theory (DFT) method as implemented in the Quantum ESPRESSO simulation package, treating the exchange correlation potential with the Generalised Gradient Approximation. The optimized cell parameters for pure rutile crystal system are