Electroabsorption in Rutile (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>)

Arntz, Floyd O.; Yacoby, Y.

doi:10.1103/physrevlett.17.857

Cited by 76 publications

(37 citation statements)

References 14 publications

(3 reference statements)

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“…However, all standard density functional theory (DFT) calculations indicated that only one Cr 3d impurity band crossing the Fermi level was introduced in the host band gap, showing a halfmetallic conductive characteristic. [20][21][22] Unfortunately, these theoretical results are contrary to the experimental insulating property of Cr-doped TiO 2 . [23] Until recently, Gao et al suggested that Cr-doped rutile TiO 2 is a semiconductor by performing LDA + U calculations and found an empty impurity state in the forbidden gap; [24] however, this cannot explain the two experimental absorption bands.…”

Section: Introductioncontrasting

confidence: 70%

Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO₂

2009

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To evaluate the electronic and optical properties of Cr-doped anatase TiO(2), three possible Cr-doped TiO(2) models, including Cr at a Ti site (model I), Cr at a Ti site with an oxygen vacancy compensation (model II), and an interstitial Cr site (model III), are studied by means of first principles density functional theory calculations. In model I, the splitting behavior of the Cr 3d states and the insulating properties are successfully depicted by the GGA+U method, from which it is proposed that Cr at a Ti site should exist as Cr(4+) instead of the generally believed Cr(3+). As a result, the electron transitions between these impurity states, the conduction band (CB), and the valence band (VB), as well as the d-d transitions between occupied and unoccupied Cr 3d states, provide a reasonable explanation for the experimentally observed major and minor absorption bands. In models II and III, the impurity states and associated optical transition processes-as well as the corresponding electron configurations-are examined.

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Section: Introductioncontrasting

confidence: 70%

Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO₂

2009

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“…It has daries of the crystal where they produce the also been suggested that the 3 eV energy gap photochemical change. Although the light energy corresponds to an indirect absorption edge and is absorbed within the titania crystallites, the that the transition involves an assisting phonon consequent photochemical changes are produced (Arntz and Yacoby 1966). A number of singu-by secondary processes on their surfaces.…”

Section: Valence Bandmentioning

confidence: 99%

The nature of the photolysis of silver at an oxide semiconductor surface

Clark¹,

Vondjidis²

1968

Can. J. Phys.

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The photolytic reduction of silver ions adsorbed from solution o n solid oxide surfaces is described. Studies of silver on titanium dioxide exposed to ultraviolet-light irradiation show a photochen~ical change that is very dependent on the state of hydration of the surface. The diffuse reflectance of the ~naterial in the form of compacted powders decreases with exposure. For dry samples it can be shown that the kinetics of the process follows an exponential rate law. The visible and infrared spectral characteristics are investigated and interpreted in terms of a model postulating electronic trapping centers localized at the surface of the oxide. Evidence is presented showing that groups of silver atoms are able to dissociate and rearrange on the solid surface. The nature and mechanism of the interaction with the sen~iconductor oxide surface is discussed.

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“…[1][2][3] However, the photocatalytic activity of TiO 2 is seriously limited by its intrinsic wide bandgap (3.0 eV for rutile phase [4] and 3.2 eV for anatase phase), [5] which allows only a small portion of the solar spectrum in the UV region (<380 nm) to be absorbed. [1][2][3] However, the photocatalytic activity of TiO 2 is seriously limited by its intrinsic wide bandgap (3.0 eV for rutile phase [4] and 3.2 eV for anatase phase), [5] which allows only a small portion of the solar spectrum in the UV region (<380 nm) to be absorbed.…”

Section: Introductionmentioning

confidence: 99%

The Influence of Defects on Mo‐Doped TiO₂ by First‐Principles Studies

Yu¹,

Hou²,

Sun³

et al. 2012

ChemPhysChem

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TiO(2) doped with transition metals shows improved photocatalytic efficiency. Herein the electronic and optical properties of Mo-doped TiO(2) with defects are investigated by DFT calculations. For both rutile and anatase phases of TiO(2), the bandgap decreases continuously with increasing Mo doping level. The 4d electrons of Mo introduce localized states into the forbidden band of TiO(2), and this shifts the absorption edge into the visible-light region and enhances the photocatalytic activity. Since defects are universally distributed in TiO(2) or doped TiO(2), the effect of oxygen deficiency due to oxygen vacancies or interstitial Mo atoms is systemically studied. Oxygen vacancies associated with the Mo dopant atoms or interstitial Mo will reduce the spin polarization and magnetic moment of Mo-doped TiO(2). Moreover, oxygen deficiency has a negative impact on the improved photocatalytic activity of Mo-doped TiO(2). The current results indicate that substitutional Mo, interstitial Mo, and oxygen vacancy have different impacts on the electronic/optical properties of TiO(2) and are suited to different applications.

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Electroabsorption in Rutile (TiO2)

Cited by 76 publications

References 14 publications

Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO₂

Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO₂

The nature of the photolysis of silver at an oxide semiconductor surface

The Influence of Defects on Mo‐Doped TiO₂ by First‐Principles Studies

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Electroabsorption in Rutile (TiO2)

Cited by 76 publications

References 14 publications

Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO2

Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO2

The nature of the photolysis of silver at an oxide semiconductor surface

The Influence of Defects on Mo‐Doped TiO2 by First‐Principles Studies

Contact Info

Product

Resources

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Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO₂

Density Functional Characterization of the Electronic Structure and Visible‐Light Absorption of Cr‐Doped Anatase TiO₂

The Influence of Defects on Mo‐Doped TiO₂ by First‐Principles Studies