First-Principles Study on Anatase Co/TiO₂: Effect of Co Concentration

摘要

This study was performed to comprehend the systematic analysis of the cobalt impurity states in different concentrations as well as their influence on the TiO2 band structure and density of states. For thisporpuse, first principle plane wave pseudo-potential technique based on density functional theory with CASTEP module were used. The calculations showed that band gap of Co-doped TiO2 decreases with an optimal doping concentration of 20% as a result of the overlap among the Co 3d, Ti 3d, and O 2p states, which enhances photocatalytic activity in the visible light region.