Excited state calculations of Cu-doped anatase TiO2 (101) and (001) nanofilms

Lin, Yin-Pai, Neilande, Elina, Bandarenka, Hanna ORCID: https://orcid.org/0000-0003-4254-8261, Zavatski, Siarhei, Isakovi?a, Inta, Piskunov, Sergei, Bocharov, Dmitry and Kotomin, Eugene A. 2024. Excited state calculations of Cu-doped anatase TiO2 (101) and (001) nanofilms. Crystals 14 (3) , 247. 10.3390/cryst14030247

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Abstract

Excited state calculations are performed to predict the electronic structure and optical absorption characteristics of Cu-doped anatase TiO2 nanofilms, focusing on their (101) and (001) surface terminations. Using model structures that successfully represent the equilibrium positions of deposited Cu atoms on the TiO2 surface, a comprehensive analysis of the absorption spectra for each considered model is made. The proposed modeling reveals phenomena when photogenerated electrons from TiO2 tend to accumulate in the vicinity of the deposited Cu atoms exposed to photon energies surpassing the band gap of TiO2 (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.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Schools > Physics and Astronomy
Publisher:	MDPI
ISSN:	2073-4352
Date of First Compliant Deposit:	23 July 2026
Date of Acceptance:	25 February 2024
Last Modified:	07 Sep 2026 21:52
URI:	https://orca.cardiff.ac.uk/id/eprint/188421

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