Properties of amorphous and crystalline titanium dioxide from first principles

Prasai, Binay; Cai, Bin; Underwood, M. Kylee; Lewis, James P.; Drabold, D. A.

doi:10.1007/s10853-012-6439-6

Cited by 187 publications

(156 citation statements)

References 34 publications

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“…This fact is also manifest in the asymmetry of the first peak in the t TiTi (r), which, in the amorphous phase at room temperature, is resolved into two separate Ti-Ti peaks in our model. Such splitting of the Ti-Ti peak has been observed previously [20,45,58] in amorphous TiO 2 . …”

Section: Local Structure Of Liquid Tiosupporting

confidence: 81%

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Structure of molten titanium dioxide

et al. 2014

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The x-ray structure factor of molten TiO 2 has been measured for the first time, enabled by the use of aerodynamic levitation and laser beam heating, to a temperature of T = 2250(30) K. Ti-O coordination number in the melt is close to n TiO = 5.0(2), with modal Ti-O bond length r TiO = 1.881(5) Å, both values being significantly smaller than for the high temperature stable Rutile crystal structure (n TiO = 6.0, r TiO = 1.959 Å). The structural differences between melt and crystal are qualitatively similar to those for alumina, which is rationalized in terms of the similar field strengths of Ti 4+ and Al 3+. The diffraction data are used to generate physically and chemically reasonable structural models, which are then compared to the predictions based on various classical molecular dynamics (MD) potentials. New interatomic potentials, suitable for modelling molten TiO 2 , are introduced, given the inability of existing MD models to reproduce the diffraction data. These new potentials have the additional great advantage of being able to predict the density and thermal expansion of the melt, as well as solid amorphous TiO 2 , in agreement with published results. This is of critical importance given the strong correlation between density and structural parameters such as n TiO . The large thermal expansion of the melt is associated with weakly temperature dependent structural changes, whereby simulations show that n TiO = 5.85(2) -(3.0(1) x 10 -4 )T (K, 2.75 Å cut-off). The TiO 2 liquid is structurally analogous to the geophysically relevant high pressure liquid silica system at around 27 GPa. We argue that the predominance of 5-fold polyhedra in the melt implies the existence of as yet undiscovered TiO 2 polymorphs, based on lowerthan-octahedral coordination numbers, which are likely to be metastable under ambient conditions. Given the industrial importance of titanium oxides, experimental and computational searches for such polymorphs are well warranted.

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Section: Local Structure Of Liquid Tiosupporting

confidence: 81%

“…First principles MD models of amorphous TiO 2 have been obtained [58] with densities of 3.56 to 3.59 g cm -3…”

Section: +mentioning

confidence: 99%

Structure of molten titanium dioxide

et al. 2014

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“…Sample H80/1.5 shows the biggest value Eg, which is related with a higher amount of amorphous material contained in this sample. This result agrees with reported values by Prasai et al [32]. Figure 9 shows photocatalytic activity results for coatings H80/1.5, H80/3 (synthesized at 80˚C for 1.5 and 3 h, respectively) and H150/1.5 (synthesized at 150˚C for 1.5 h).…”

Section: Uv-vis Spectroscopysupporting

confidence: 91%

TiO<sub>2</sub> Films Synthesis over Polypropylene by Sol-Gel Assisted with Hydrothermal Treatment for the Photocatalytic Propane Degradation

Guzmán-Velderrain¹,

López²,

Gutiérrez³

et al. 2014

GSC

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“…According to electronic structure analysis by first principles computation, [26][27][28] energy density of states (EDOS) and projected density of states (PDOS) of the amorphous TiO 2 are fairly close to those of crystalline TiO 2 . So, we use the corresponding semiconductor parameters of crystalline TiO 2 during the next illustration of energy band diagrams.…”

Section: 25mentioning

confidence: 90%

Effects of Piezoelectric Potential of ZnO on Resistive Switching Characteristics of Flexible ZnO/TiO2 Heterojunction Cells

Zhou

et al. 2017

Journal of Elec Materi

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Flexible resistance random access memory (ReRAM) devices with a heterojunction structure of PET/ITO/ZnO/TiO 2 /Au were fabricated on polyethylene terephthalate/indium tin oxide (PET/ITO) substrates by different physical and chemical preparation methods. X-ray diffraction, scanning electron microscopy and atomic force microscopy were carried out to investigate the crystal structure, surface topography and cross-sectional structure of the prepared films. X-ray photoelectron spectroscopy was also used to identify the chemical state of Ti, O and Zn elements. Theoretical and experimental analyses were conducted to identify the effect of piezoelectric potential of ZnO on resistive switching characteristics of flexible ZnO/TiO 2 heterojunction cells. The results showed a pathway to enhance the performance of ReRAM devices by engineering the interface barrier, which is also feasible for other electronics, optoelectronics and photovoltaic devices.

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Properties of amorphous and crystalline titanium dioxide from first principles

Cited by 187 publications

References 34 publications

Structure of molten titanium dioxide

Structure of molten titanium dioxide

TiO<sub>2</sub> Films Synthesis over Polypropylene by Sol-Gel Assisted with Hydrothermal Treatment for the Photocatalytic Propane Degradation

Effects of Piezoelectric Potential of ZnO on Resistive Switching Characteristics of Flexible ZnO/TiO2 Heterojunction Cells

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Properties of amorphous and crystalline titanium dioxide from first principles

Cited by 187 publications

References 34 publications

Structure of molten titanium dioxide

Structure of molten titanium dioxide

TiO&lt;sub&gt;2&lt;/sub&gt; Films Synthesis over Polypropylene by Sol-Gel Assisted with Hydrothermal Treatment for the Photocatalytic Propane Degradation

Effects of Piezoelectric Potential of ZnO on Resistive Switching Characteristics of Flexible ZnO/TiO2 Heterojunction Cells

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TiO<sub>2</sub> Films Synthesis over Polypropylene by Sol-Gel Assisted with Hydrothermal Treatment for the Photocatalytic Propane Degradation