A TD-DFT study of optical properties of TiSiO4 clusters

Abstract

Time-Dependent Density functional based calculations were performed to investigate the electronic and optical properties of Ti2O4, Si2O4, and hybrid clusters TiSiO4. The Excitation and Circular Dichroism spectra of the clusters were calculated using B3LYP and GGA-PBE exchange-correlation functionals implemented in ADF code. The allowed singlet type transitions involved were studied for the clusters. It was revealed that the Excitation and CD spectra of Ti2O4 as well as Si2O4 clusters were found in UV region but shifted towards the visible and IR region in the case of TiSiO4 hybrid clusters. The hybrid clusters TiSiO4 are found optically active in the visible region and offer appealing catalytic properties that predict the possible usage in device grade applications. There is a possibility to tune the energy levels, orbital interactions and HOMO-LUMO gap which indicates possible usage in high k-dielectric applications in MOSFETs, semiconducting electronic devices, solar cells, and electrochemical devices. The hybrid cluster shows reasonable chiroptical properties which point towards its candidature for chiral compounds. Keywords : Time-Dependent, Density Functional Theory ·, Clusters , Optical