Excited State Calculations of Cu-Doped Anatase TiO2 (101) and (001) Nanofilms

Abstract

Excited state calculations are performed to predict the electronic structure and optical absorption characteristics of Cu-doped anatase Ti (Formula presented.)  nanofilms, focusing on their (101) and (001) surface terminations. Using model structures that successfully represent the equilibrium positions of deposited Cu atoms on the Ti (Formula presented.)  surface, a comprehensive analysis of the absorption spectra for each considered model is made. The proposed modeling reveals phenomena when photogenerated electrons from Ti (Formula presented.)  tend to accumulate in the vicinity of the deposited Cu atoms exposed to photon energies surpassing the band gap of Ti (Formula presented.)  (approximately 3.2 eV). The crucial transition states that are essential for the creation of potential photocatalytic materials are identified through detailed calculations of the excited states. These insights hold substantial promise for the strategic design of advanced photocatalytic materials. The obtained results provide a base for subsequent analyses, facilitating the determination of heightened surface reactivity, photostimulated water splitting, and antibacterial properties.