A TD-DFT study of optical properties of TiSiO4 clusters

Time-Dependent Density functional based calculations were performed to investigate the electronic and optical properties of Ti 2 O 4 , Si 2 O 4 , and hybrid clusters TiSiO 4 . 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 Ti 2 O 4 as well as Si 2 O 4 clusters were found in UV region but shifted towards the visible and IR region in the case of TiSiO 4 hybrid clusters. The hybrid clusters TiSiO 4 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. Graphical Abstract