Structural, electronic, and optical properties of N/Y-codoped anatase TiO2: A first-principles investigation

Malays. J. Anal. Sci. Volume 30 Number 1 (2026): 1602

Research Article

Structural, electronic, and optical properties of N/Y-codoped anatase TiO₂: A first-principles investigation

Noor ‘Aisyah Johari^1,*, Norjuliyati Hamzah¹, Ahmad Fuzairi Ahmad Faizal¹, Nur Hamizah Mohd Zaki^2,3, Ab Malik Marwan Ali^2,3, Oskar Hasdinor Hassan^3,4, Muhd Zu Azhan Yahya⁵, and Mohamad Fariz Mohamad Taib^2,3

¹Centre of Foundation Studies, Universiti Teknologi MARA (UiTM), 43800 Dengkil, Selangor, Malaysia

²Faculty of Applied Sciences, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor, Malaysia

³Institute of Sciences, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor, Malaysia

⁴Department of Industrial Ceramic, Faculty of Art and Design, Universiti Teknologi MARA (UiTM), 40450 Shah Alam, Selangor, Malaysia

⁵Faculty of Defence Science and Technology, Universiti Pertahanan Nasional Malaysia (UPNM), 57000 Kuala Lumpur, Malaysia

*Corresponding author: noorai2902@uitm.edu.my

Received: 10 June 2025; Revised: 1 December 2025; Accepted: 1 December 2025; Published: 28 February 2026

Abstract

The influence of N/Y codoping on the structural, electronic, and optical characteristics of anatase TiO₂ is investigated using density function theory. The calculated band gaps are 2.149 eV for pure TiO₂, 1.534 eV for N-doped TiO₂, 2.142 eV for Y-doped TiO_2, and 1.880 eV for N/Y-codoped TiO₂. The slightly lower value of pure TiO₂ compared to the experimental band gap (~3.2 eV) is attributed to the well-known underestimation effect of the GGA-PBEsol functional in DFT calculations. The valence band of pure TiO₂ is mainly composed of O 2p states, and the conduction band is mainly composed of Ti 3d states. For N-doped TiO₂, the valence band is mainly occupied by N 2p states, which are higher than that of the O 2p states, which can narrow the band gap. Y doping will introduce 4d states, which are involved in the conduction band. As for N/Y codoped, the valence band is mainly occupied by N 2p and O 2p states, while the conduction band is predominantly occupied by Y 4d and Ti 3d states. Furthermore, N-doped TiO₂, Y-doped TiO_2, and N/Y-codoped TiO₂ will result in a red-shift of the absorption edge compared with the pure TiO₂ and significantly enhanced in the visible light region.

Keywords: First-principles calculations, density functional theory, TiO₂, N/Y-codoped TiO₂, electronic properties, optical properties

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