Theoretical electronic properties of Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>(rutile) (001) and (110) surfaces

Kasowski, R. V.; Tait, R. H.

doi:10.1103/physrevb.20.5168

Cited by 104 publications

(21 citation statements)

References 18 publications

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“…For the (110) surface, Gopel et al [36] determined a peak 0.3 eV below the conduction-band edge. The structure has been reasonably well reproduced by calculating theoretical DOS for bulk Tiz03 with the LMTO method [39]. The new peak was also observed theoretically for the (110) surface by Tsukuda and co-workers [41].…”

Section: Dos For Oxygen Vacancies In the One-slab (Ti02)9 Clustersupporting

confidence: 72%

Semiempirical calculations of TiO₂ (rutile) clusters

Hagfeldt

Siegbahn

Lindquist

et al. 1992

Int J of Quantum Chemistry

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The densities of states for small (TiO&clusters, x = 1 , 3 , 6 , 9 , and 14, have been calculated by means of the INDO method. The shape of the valence bands' density of states (DOS) are discussed in terms of the distribution of coordination numbers. A one-slab cluster with uniform distribution of the coordination numbers was used to compare our calculations with experimental spectra. The photoelectric DOS and DOS for a cluster with an oxygen vacancy are in very good agreement with experimental findings for the TiOz (001) surface. 0 1 s core level shifts between a surfacelike and a bulklike oxygen atom have been estimated. It is concluded that the observed surface-bulk shift for the Ti02 (001) surface contains a substantial relaxation contribution.

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Section: Dos For Oxygen Vacancies In the One-slab (Ti02)9 Clustersupporting

confidence: 72%

Semiempirical calculations of TiO₂ (rutile) clusters

Hagfeldt

Siegbahn

Lindquist

et al. 1992

Int J of Quantum Chemistry

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“…Qualitative Model of the Band Structure. Qualitatively, in the band structure of TiO 2 , the valance band is principally oxygen 2p in character and the conduction band is principally Ti 3d & 4s in character [26,103]. In rutile, the conduction band minimum is ca 3 eV above the valance band maximum.…”

Section: Theoretical Methodsmentioning

confidence: 97%

Doping of TiO₂ Polymorphs for Altered Optical and Photocatalytic Properties

Nie

Zhuo

Maeng

et al. 2009

International Journal of Photoenergy

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This paper reviews recent investigations of the influence of dopants on the optical properties ofTiO2polymorphs. The common undoped polymorphs ofTiO2are discussed and compared. The results of recent doping efforts are tabulated, and discussed in the context of doping by elements of the same chemical group. Dopant effects on the band gap and photocatalytic activity are interpreted with reference to a simple qualitative picture of theTiO2electronic structure, which is supported with first-principles calculations.

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“…The calculated direct and indirect bandgaps for the samples grown under different growth conditions are listed in table 1. Earlier optical absorption measurements [29,30] and bandgap calculations [31,32] have revealed that rutile TiO 2 is direct-forbidden i.e. the direct transition 3c -1v is dipole-forbidden [33], while the indirect-allowed transition (M- [31] or R- [32] is nearly degenerate with the direct-forbidden transition.…”

Section: Optical Absorption and Pl Studiesmentioning

confidence: 99%

Microscopic origin of lattice contraction and expansion in undoped rutile TiO₂nanostructures

Santara¹,

Giri²,

Imakita³

et al. 2014

J. Phys. D: Appl. Phys.

124

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We have investigated the microscopic origin of lattice expansion and contraction in undoped rutile TiO 2 nanostructures by employing several structural and optical spectroscopic tools. Rutile TiO 2 nanostructures with morphologies such as nanorods, nanopillars and nanoflowers, depending upon the growth conditions, are synthesized by an acid-hydrothermal process. Depending on the growth conditions and post-growth annealing, lattice contraction and expansion are observed in the nanostructures and it is found to correlate with the nature and density of intrinsic defects in rutile TiO 2. The change in lattice volume correlates well with the optical bandgap energy. Irrespective of growth conditions, theTiO 2 nanostructures exhibit strong near infrared (NIR) photoluminescence (PL) at 1.43 eV and a weak visible PL, which are attributed to the Ti interstitials and O vacancies, respectively, in rutile TiO 2 nanostructures. Further, ESR study reveals the presence of singly ionized oxygen vacancy defects. It is observed that lattice distortion depends systematically on the relative concentration and type of defects such as oxygen vacancies and Ti interstitials. XPS analyses revealed a downshift in energy for both Ti 2p and O 1s core level spectra for various growth conditions, which is believed to arise from the lattice distortions. It is proposed that the Ti 4+ interstitial and F + oxygen vacancy defects are primarily responsible for lattice expansion, whereas the electrostatic attraction between Ti 4+ interstitial and O 2− interstitial defects causes the lattice contraction in the undoped TiO 2 nanostructures. The control of lattice parameters through the intrinsic defects may provide new routes to achieving novel functionalities in advanced materials that can be tailored for future technological applications.

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Theoretical electronic properties of TiO2(rutile) (001) and (110) surfaces

Cited by 104 publications

References 18 publications

Semiempirical calculations of TiO₂ (rutile) clusters

Semiempirical calculations of TiO₂ (rutile) clusters

Doping of TiO₂ Polymorphs for Altered Optical and Photocatalytic Properties

Microscopic origin of lattice contraction and expansion in undoped rutile TiO₂nanostructures

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Theoretical electronic properties of TiO2(rutile) (001) and (110) surfaces

Cited by 104 publications

References 18 publications

Semiempirical calculations of TiO2 (rutile) clusters

Semiempirical calculations of TiO2 (rutile) clusters

Doping of TiO2 Polymorphs for Altered Optical and Photocatalytic Properties

Microscopic origin of lattice contraction and expansion in undoped rutile TiO2nanostructures

Contact Info

Product

Resources

About

Semiempirical calculations of TiO₂ (rutile) clusters

Semiempirical calculations of TiO₂ (rutile) clusters

Doping of TiO₂ Polymorphs for Altered Optical and Photocatalytic Properties

Microscopic origin of lattice contraction and expansion in undoped rutile TiO₂nanostructures