STUDY OF TiO2 NANOPARTICLES’ STRUCTURE USING DENSITY FUNCTIONAL THEORY BASED TIGHT BINDING METHOD

Abstract

The different structure and size of TiO2 nanoparticles ranging from 0.8 nm to 2.7 nm with two different phases of anatase and rutile were studied by Density  Functional theory based Tight Binding (DFTB) method. The results showed that the stability of the rutile phase was better than that of the anatase phase. Based on calculation of the electronic properties of particles, the energy band gap of rutile particles was comparable to that of bulk structure. In contrast, the energy band gap of the anatase changed irregularly. Moreover, the formation energy that was used for forming the particles was inversely proportional to their size based on computation of energy. The results provided useful instructions for practical applications in fabrication of TiO2 nanoparticles.