Terbium doped zinc ortho titanate nanocomposite for optical application – A complementary theoretical calculations

Abstract

Zinc ortho titanate nanomaterial was synthesized hydrothermally under surfactant free conditions. The crystalline nature of the synthesized nano composite has been affirmed by PXRD analysis. FTIR analysis reports the existence of Ti-O and Zn-O metal organic bonds at 495 and 558 cm-1 respectively. UV cut off wavelength was found to be 232 nm which is evident that the narrow transparent window was in the entire visible region. The structural morphology and elemental analyses have been confirmed by SEM and EDX respectively and as well characterized by photoluminescence, scanning electron microscopy and thermal analysis. The SEM image is further analyzed and compared with laser speckle image processing. Thermal analysis evidenced the stability of the nano composite up to 990 °C which suitable to thermal devices. To reinforce the experimental findings, theoretical calculations were carried out using DFT functional B3LYP/cc-pvtz level of basis set through Gaussian 09 program.