The Use of Topological Insulator Sb₂Te₃ for Water Splitting, a Starting Point for Artificial Photosynthesis – A Master's Thesis Project

In this project, we present a computational study of the catalytic properties of topological insulator Sb₂Te₃ for the water splitting reaction. The material has been modeled in the form of thin films of various thickness (1-5 quintuple layers, or QLs), as it has been shown that the material loses its topological non-trivial states at a thickness of 3QL or lower. Density functional theory (DFT) calculations are being performed to model the material's interactions with the various adsorbates involved in the steps of water splitting. Adsorption energies have been obtained, and thermal corrections are being calculated. The goal is to plot free energy diagrams in order to find how the change in the material's thickness—and thus its topological phase—affects its catalytic performance.