AX2: Type of compounds and an overview of theoretically investigated TiO2

Abstract

AX 2-type compounds can be ionic, covalent or molecular types of structure, which depends on the size of atoms and the polarization properties. The materials of such type of the structure have different properties that can find the application in various areas of science and industry. Titanium dioxide, as a material of AX 2-type of the structure is a wide band gap semiconductor that has been widely investigated due to its photocatalytic properties and applicability for various purposes, such as the production of solar cells, decontamination of pollutants, elimination of microorganisms, suppression of cancer cells, etc. Experimental and theoretical studies of this metal oxide can give different data on the stability of individual crystalline modifications and their transitions. This study has presented an overview of theoretically examined TiO 2 modifications and current problems that can be encountered (such as various band gap values obtained by different methods and functionals; the difference between the stability of modifications examined on ab initio level and experimentally; the character of chemical bonds and transitions at the specific temperature and pressure conditions…) and overrun by optimal corrections added in calculations.