Journal
SURFACES AND INTERFACES
Volume 28, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.surfin.2021.101595
Keywords
Doped ZnO; Thin films; Magnetron sputtering; Optical properties; Structural properties; Morphological properties; Density functional theory
Categories
Funding
- Consortium des Equipements de Calcul Intensif (CECI) - Fonds National de la Recherche Scientifique (F. R. S.-FNRS) [2.5020.11]
- AGC Glass Europe
- Walloon region
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This study investigates the structural, morphological, and optical properties of TAZO films deposited by reactive magnetron using experiments and Density Functional Theory (DFT) simulations. The results show that TiO2 units substitute Zn atoms in the ZnO structure and the formation of Al2O3 occurs. A three-regime model is proposed to explain the evolution of properties at different Ti contents.
Al-doped ZnO is well known as an alternative Transparent Conductive Oxide (TCO) to Indium Tin Oxide (ITO). Recently, co-doped ZnO with Ti and Al (TAZO) have been explored to improve the conductivity while maintaining moisture durability and opto-electronic properties. In this context, the structural, morphological, and optical properties of TAZO films deposited by reactive magnetron are investigated by experiments and Density Functional Theory (DFT) simulations. The results show that TiO2 units substitute Zn atoms in the ZnO wurtzite structure and, whatever the concentration of Ti, the formation of Al2O3 is taking place. In addition, a three-regime model as a function of Ti content is proposed to explain the evolution of the properties. First, for Ti content < 2.2 at%, TiO2 is incorporated by substitution of Zn by TiO2 units in the ZnO network leading to a more oxidized Zn state and a hybridization between Zn-4s and Ti-3d orbitals. This opens the bandgap and increases the compressive stress of TAZO films. Between 2.2 at% and 7.0 at% of Ti content, cauliflower shape grains appear due to the compressive stress induced by small clusters of TiO2. For Ti content > 7.0 at%, amorphous TAZO films are observed and are composed of TiO2, Al2O3 and ZnO.
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