The simultaneous effect of 3d impurities of transition metals and oxygen vacancy defect on TiO2 anatase and rutile

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

ESFANDFARD S.M.; ELAHIFARD M.R.; BEHJATMANESH ARDAKANI R.; KARGAR H.

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: Iranian Journal of Physics Research Year:2019 | Volume:19 | Issue:1 Page(s): 19-30

Download Full-Text

Persian Verion

View:

396

Download:

Cites:

Information Journal Paper

Title

The simultaneous effect of 3d impurities of transition metals and oxygen vacancy defect on TiO2 anatase and rutile

Author(s)

ESFANDFARD S.M. | ELAHIFARD M.R. | BEHJATMANESH ARDAKANI R. | KARGAR H. | Issue Writer Certificate

Keywords

TiO2-based photocatalystsQ1

anataseQ1

rutileQ1

oxygen-vacancy defectQ1

3d-transition matalsQ1

band structureQ1

density of stateQ1

Abstract

In this work, the formation of oxygen-vacancy defect in 3d metals-doped TiO2 anatase and rutile structures is first investigated. The systematic calculations of formation energy, crystalline stability, band structure and density of state (DOS) of TiO2 samples of anatase and rutile doped with 3d transition metals with and without oxygen defect is done using FHI-aims as a software package based on the density functional theory. The results of this research show that 3d impurities can influence the formation energy of O-vacancy defect noticeably, where all studied dopants except Mn and Zn diminish the formation energy of O-vacancy, leading to a higher activity. Also, among 3d transition matals, only Fe impurity in the presence of O-vacancy shows an inhibitor effect for the transition phase of anatase to rutile. The results of the band structure and DOS also show that the presence of O-vacancy defect in both anatase and rutile phases, in addition to creating occupied defect states under the conduction band, can lead to the appearance of a semiconductor of type n, as well as increasing the original band gap. Also, with O-vacancy, the presence of 3d impurities create defect states shifted to a lower energy from the conduction band to the valance band by increasing the atomic number of impurities. Here, with Fe, Ni, Co and Cu impurities, defect states appear inside the band gap, extending the exciting range of TiO2 photocatalyst to the visible region. The analysis of partial DOS also shows that the 3d orbital of impurities has the main contribution to the defect states.

Cites

No record.

References

No record.

Cite

APA: Copy

ESFANDFARD, S.M., ELAHIFARD, M.R., BEHJATMANESH ARDAKANI, R., & KARGAR, H.. (2019). The simultaneous effect of 3d impurities of transition metals and oxygen vacancy defect on TiO2 anatase and rutile. IRANIAN JOURNAL OF PHYSICS RESEARCH, 19(1 ), 19-30. SID. https://sid.ir/paper/1464/en

Vancouver: Copy

ESFANDFARD S.M., ELAHIFARD M.R., BEHJATMANESH ARDAKANI R., KARGAR H.. The simultaneous effect of 3d impurities of transition metals and oxygen vacancy defect on TiO2 anatase and rutile. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2019;19(1 ):19-30. Available from: https://sid.ir/paper/1464/en

IEEE: Copy

S.M. ESFANDFARD, M.R. ELAHIFARD, R. BEHJATMANESH ARDAKANI, and H. KARGAR, “The simultaneous effect of 3d impurities of transition metals and oxygen vacancy defect on TiO2 anatase and rutile,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 19, no. 1 , pp. 19–30, 2019, [Online]. Available: https://sid.ir/paper/1464/en

Related Journal Papers