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Achieving an optimal band gap is a crucial step towards achieving efficiency and

sustainability in many technological applications. In the present work, a

computational investigation is carried out to explore the stability and the

electronic properties of bulk and ultra-thin layers of TiO2 materials on a variety

of substrates. The results show that the band structure of Titania-based materials

can be tuned by designing ultra-thin layer devices that can affect the interatomic

distances in a substrate engineering approach. Going from a band gap of about

3.0 eV for Bulk TiO2, a variety of layerings on different substrates is shown to

yield a band gap in the 1.2–3.3 eV range. A titania multilayer device on tin oxide

substrate is shown to lead to the important band gap of 1.2 eV, such a scheme

can have tremendous applications for solar energy technologies and the photocatalytic activity of TiO2.
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