Geometric and electronic properties of ultrathin anatase TiO2(001) films

Literature Information

Publication Date 2017-08-31
DOI 10.1039/C7CP05416E
Impact Factor 3.676
Authors

Xiangchao Ma, Xin Wu, Xunwang Zhao, Hao Sun


View Original

Abstract

Ultrathin anatase TiO2(001) films have recently been shown to exhibit many exotic properties, which are not observed in their thick counterpart. In this work, the dependence of the geometric and electronic properties of ultrathin anatase TiO2(001) films on the number of O–Ti–O trilayers is investigated on the basis of first-principles calculations. It is interesting to find that the lattice parameters, intertrilayer distances, electronic band gap and the position of the valence band edge for the films depend strongly on the number of trilayers, and they exhibit pronounced odd–even oscillations with the number of trilayers. Moreover, the convergence of geometric and electronic properties with the number of trilayers is rather slow, and not achieved even in films with 12 trilayers (∼2.7 nm). In addition, the adsorption state of the H2O molecule on the surface depends strongly on the thickness of the film. On the other hand, because the TiO2(001) surface is well described by a (001) film containing more than four trilayers, films with different lattice parameters and more than four trilayers may also be regarded as (001) surfaces that have been strained to different extents. Then, the above results from them also apply to the strained TiO2(001) surfaces. These results not only present new physics of the TiO2(001) films and surfaces, but also are helpful for understanding and modulating their performance in photocatalytic water splitting.

Related Literature

First synthesis and characterization of isolable thioselenenic acid, triptycene-9-thioselenenic acid

Akihiko Ishii, Takeshi Takahashi, Akira Tawata, Aki Furukawa, Hideaki Oshida, Juzo Nakayama

2002-11-05 Communication

DOI: 10.1039/B207810D

Optimizing locked nucleic acid modification in double-stranded biosensors for live single cell analysis

Samuel A. Vilchez Mercedes, Ian Eder, Mona Ahmed, Ninghao Zhu

2022-01-27 Paper

DOI: 10.1039/D1AN01802G

Developing tools and standards in molecular informatics

2003-03-25 Focus

DOI: 10.1039/B207793K

Next wave advances in single-cell analyses

Amy E. Herr, Takehiko Kitamori, Ulf Landegren, Masood Kamali-Moghaddam

2019-01-18 Editorial

DOI: 10.1039/C9AN90011J

A one-pot fluorogenic cascade cyclization reaction via BF3-sensing

Moumi Mandal, Ajit Kumar Mahapatra, Arik Kar

2021-03-04 Paper

DOI: 10.1039/D1AN00298H

Nucleophilic substitution of alkylchlorodihydro[60]fullerenes: thermodynamic stabilities of alkylated C60cation intermediates

Toshikazu Kitagawa, Yangsoo Lee, Masaaki Hanamura, Harumi Sakamoto, Hirofumi Konno, Ken’ichi Takeuchi, Koichi Komatsu

2002-11-20 Communication

DOI: 10.1039/B210126B

Molecularly imprinted electrochemical aptasensor based on functionalized graphene and nitrogen-doped carbon quantum dots for trace cortisol assay

Chenhong Yu, Li Li, Yaping Ding, Huajie Liu, Hanyue Cui

2022-01-13 Paper

DOI: 10.1039/D1AN01838H

Back cover

2021-05-04 Cover

DOI: 10.1039/D1AN90037D

Detection of low glucose levels in sweat with colorimetric wearable biosensors

Andreu Vaquer, Enrique Barón, Roberto de la Rica

2021-04-13 Paper

DOI: 10.1039/D1AN00283J

You might also like

Compound Q&A

How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?

2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...

615-45-22-Methylbenzene-1,4-...
Compound Q&A

Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?

(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...

132747-20-7(1S,4S)-2,5-Diazabic...
Compound Q&A

What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?

(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...

871826-15-2(6-Chloropyridazin-3...
Compound Q&A

What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?

2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...

77772-72-62-Fluoro-3-methylphe...
Compound Q&A

What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?

When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...

177476-75-43-Methoxy-4-nitroben...
Compound Q&A

What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?

When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...

211949-57-4[1,3]Oxazolo[4,5-b]p...
Compound Q&A

What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?

4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...

90347-86-74-Ethynylbenzamide
Compound Q&A

What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?

3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...

186822-57-13-(2-Ethylphenyl)-2-...
Compound Q&A

What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?

(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...

500912-19-6(2-Fluoro-6-methoxyp...
Compound Q&A

What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?

Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...

102196-18-92-[4-(Hydroxymethyl)...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.