Structural, Photoluminescence and Electron Density Distribution Analysis of Rutile Phase TiO2

Abstract

In this work, the mixed anatase and rutile phases of commercial TiO2 sample was purchased and converted to single rutile phase by sintering at 1000°C. Structural and spectroscopic analysis of the single phased rutile TiO2 were analyzed by PXRD, SEM, EDS, PL analysis, respectively. Rietveld profile refinement technique was performed to fit the observed and calculated PXRD profiles. Charge density distribution studies were used to determine the chemical bonding nature of Ti-O bond by maximum entropy method (MEM). From the MEM calculations, Ti-O bond exhibited covalent nature. PL measurements showed that the emission wavelength of rutile TiO2 at around 470 nm which may be due to band to band transitions of Ti and O atoms.