Surface and electronic properties of rutile TiO2 thin films coated with PbO2

Azevedo, Douglas Henrique Marcelino de; Fabris, Guilherme S. L.; Cordeiro, Jairo M.

doi:10.1016/j.commatsci.2019.109222

Cited by 10 publications

(6 citation statements)

References 63 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…TiO 2 is a promising candidate in applications such as, coatings solar cells, photocatalysis, white pigment, biogas sensors, energy storage, etc, [9][10][11][12][13][14][15][16][17][18]. Nanotubes [19], nanowire [20] made from TiO 2 with suitable doping, thin films [21] of rutile TiO 2 with PbO 2 coating are found to be suitable in Dye Sensitized Solar Cells (DSSC'S). Also, adsorption of hydroxamate onto anatase TiO 2 surfaces [22] increases electron transfer event with less time period.…”

Section: Introductionmentioning

confidence: 99%

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

Dharmale

Chaudhury

Mahamune

et al. 2020

Mater. Res. Express

View full text Add to dashboard Cite

In this paper, a Self-consistent Orthogonalized linear combination of atomic orbitals (OLCAO) technique with a generalized gradient approximation such as Perdew-Burke-Ernzerhof Solid (GGA-PBE SOL) has been used to scrutinize the structural, optical, electronic and mechanical properties of normal pressure phase (Anatase and Rutile) and high pressure phase i.e., cubic (Fluorite and Pyrite) TiO 2 . Electronic and optical properties of normal pressure phases of TiO 2 are also investigated using (Meta) MGGA-Tran and Blaha (TB09) and obtained results are a close approximation of experimental data. It is seen that the virtually synthesized structural parameter for cubic and tetragonal phases of TiO 2 are consistent with experimental and theoretical data. From the effective mass of charge carriers (m * ), it can be observed that pyrite TiO 2 is having lower effective mass than the fluorite and hence shows higher photocatalytic activity than fluorite. Furthermore, it is seen that fluorite is more dense than anatase, rutile and pyrite TiO 2 . From the theoretical calculations on the optical properties, it can be concluded that optical absorption occursin the near UV region for high and normal pressue phases of TiO 2 . Again from the reflectivity characteristics R(ω), it can be concluded that TiO 2 can be used as a coating material. Elastic constants, elastic compliance constants, mechanical properties are obtained for anatase, rutile, fluorite and pyrite TiO 2 . A comparison of the results with previously reported theoretical and experimental data shows that the calculated properties are in better agreement with the previously reported experimental and theoretical results.

show abstract

Section: Introductionmentioning

confidence: 99%

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

Dharmale

Chaudhury

Mahamune

et al. 2020

Mater. Res. Express

View full text Add to dashboard Cite

show abstract

“…Similar results were also obtained by Azevedo et al , who synthesized rutile TiO 2 with tetragonal bipyramidal morphology by PbO 2 capping. 35…”

Section: Resultsmentioning

confidence: 99%

Toward predicting surface energy of rutile TiO₂with machine learning

Lai

Zhao

et al. 2023

CrystEngComm

View full text Add to dashboard Cite

show abstract

“…Previously, the covalent character of the Ti–O bond in TiO 2 (110) rutile surface has already been reported through a band structure and DOS analysis, in which the interaction between O 2p and Ti 3d orbitals, would be suggesting the existence of highly hybridized orbitals. [ 47 ]…”

Section: Resultsmentioning

confidence: 99%

“…[46] Figure between O 2p and Ti 3d orbitals, would be suggesting the existence of highly hybridized orbitals. [47] Figure 4a displays the final geometry after the third Au (Au3) was While Au1 and Au2 remained tied on the TiO 2 surface, Au3 was placed in bridge with Au1 and Au2 forming a triangle; after relaxation, the gold triangle moved to a position almost perpendicular to the surface. In order to further confirm this result, a linear arrangement was also tested; this is, Au3 was moved forward so that the Au atoms were extended over the surface as Au3-Au1-Au2; here Au3 was placed at the same distance from the TiO 2 as Au2.…”

Section: Methods and Methodologymentioning

confidence: 99%

Theoretical study of Au_n clusters (n = 1–5) deposited on a rutile TiO₂ (110) slab, concerning structure and stability

2020

View full text Add to dashboard Cite

The initial nucleation of gold clusters Au n (n = 1-5) on TiO 2 rutile (110) reduced surface is studied using density functional theory and a full-potential augmented-planewave method implemented in the WIEN2k code. The first two gold atoms remained tied to the surface with a bond length similar to those belonging to other well-known related materials, while the other gold atoms do not spread over the surface; they preferred to form a new layer. The occurrence of relativistic effects produced a preferential triangle geometry for Au 3 and a combination of triangular units for Au 4 and Au 5. The Au-Au average distance increased from n = 2 to n = 5, indicating an expansion with a tendency to the bond distance found in the bulk. We are reporting an early 2D!3D transition of small folding, from Au 3 !Au 4 , followed by an Au 4 !Au 5 transition of evident 3D character.

show abstract

Surface and electronic properties of rutile TiO2 thin films coated with PbO2

Cited by 10 publications

References 63 publications

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

Toward predicting surface energy of rutile TiO₂with machine learning

Theoretical study of Au_n clusters (n = 1–5) deposited on a rutile TiO₂ (110) slab, concerning structure and stability

Contact Info

Product

Resources

About

Surface and electronic properties of rutile TiO2 thin films coated with PbO2

Cited by 10 publications

References 63 publications

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

Comparative study on structural, electronic, optical and mechanical properties of normal and high pressure phases titanium dioxide using DFT

Toward predicting surface energy of rutile TiO2with machine learning

Theoretical study of Aun clusters (n = 1–5) deposited on a rutile TiO2 (110) slab, concerning structure and stability

Contact Info

Product

Resources

About

Toward predicting surface energy of rutile TiO₂with machine learning

Theoretical study of Au_n clusters (n = 1–5) deposited on a rutile TiO₂ (110) slab, concerning structure and stability