Jul 7, 2013 · We demonstrate, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between...

Jun 26, 2024 · The effective manipulation of TiO 2 's electronic band structure via Rh-Re doping is effectively showcased by comparing the band structures and partial density of states (PDOS) before and after doping. This comparison relies on well-established principles in the analysis of band structures.

Jan 31, 2025 · To enhance the catalytic efficiency of titanium dioxide (TiO 2), functioning as a wide-band semiconductor, it is necessary to facilitate the separation of photogenerated charges by modulating its band structure. We constructed (TiO 2) n /LaAlO 3 (n = 4–11) superlattice models and performed systematic first-principles calculations to ...

2 days ago · Anatase TiO2 (A-TiO2) has been a prominent material in the field of solar-to-chemical energy conversion due to its outstanding physical and chemical properties, which are closely related to its electronic structure. Nevertheless, the valence band (VB) structure of A-TiO2(101), the most stably faceted A-TiO2, has seldom been experimentally investigated. In this work, polarization-dependent ...

Aug 1, 2013 · We have proposed general strategies designing band structure of anatase TiO 2 for enhanced photocatalytic activity. The target semiconductor photo-catalyst should meet the rule for widen visible light absorption range and high electron and hole mobility.

Jan 4, 2024 · Titanium dioxide has four naturally occurring phases: tetragonal rutile and anatase, orthorhombic brookite, and a quite rare monoclinic TiO 2 (B). Furthermore, there are at least seven additional synthetic polymorphs of TiO 2 .

Feb 4, 2016 · Titanium dioxide (TiO 2) is one of the most popular photocatalysts. In fact, based on an analysis with SciFinder of the American Chemical Society, 45% of documents concerning photocatalysis in the last two years deal with TiO 2. There are two major polymorphs for …

Ce-doped anatase TiO 2 exhibits the smallest band gap, measuring 1.756 eV, and displays a notable enhancement in its light absorption eciency within the visible spectrum. Numer-ous studies have shown that by using appropriate dopants, the band of TiO 2 can be engi -

Jan 1, 2021 · TiO 2 is a wide bandgap semiconductor, whose valence band is predominantly composed of O (2p) orbitals, while the conduction band displays mainly Ti (3d) character.

We calculate band structure, densities of states and charge densities, and interpret their features in terms of the bonding structure in the molecular orbital picture. The optical properties, calculated within the dipole approximation, are found to agree with recent experiments on single crystals of anatase TiO2. Near the absorption edge, the ...