najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМОnajo-933Research ArticleСтатьиBoron-doped anatase: electronic band structure, boron atom locations and magnetic stateZhukovV. P.

Ekaterinburg

zhukov@ihim.uran.ruInstitute of Solid State Chemistry, Urals Branch of the Russian Academy of SciencesRussian Federation20141508202554509516Copyright © Zhukov V.P., 20252025Zhukov V.P.Zhukov V.P.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/933

The first-principle spin-resolved GGA and GGA+U calculations for the electronic band structure of the boron-doped TiO2 with anatase structure have been performed. The locations of boron atoms in the interstitial and oxygen position have been studied. We have found two interstitial positions: a stable one with three neighboring oxygen atoms, and a metastable one in the center of the flattened tetrahedron of oxygen atoms. The boron location in interstitial position is energetically more favorable than the location inside the oxygen position. In accordance with experiments, the GGA+U approach produces spin-polarized solutions for interstitial boron positions, whereas the GGA approach fails to produce a spin-polarized solution.

anataseboron dopingphotocatalysesoptical absorptionband structurefirst-principle calculationsThis research has been supported by the grants of RFBR numbers 12-03-00453-a, 13-03-00265-a and partially supported by the projects of the Urals Branch of the Russian Academy of Sciences numbers 12-Y-3-1009 and 12-Y-3-1001. The calculations have been performed using the URAN cluster of the Institute of mathematics and mechanics of the Urals Branch of RAS.ReferencesCarp O. , Huisman C., Reller A. Photoinduces reactivity of titanium dioxide. Progress in Solid State Chemistry, 32, P. 33–177 (2004).Carp O. , Huisman C., Reller A. Photoinduces reactivity of titanium dioxide. Progress in Solid State Chemistry, 32, P. 33–177 (2004).Diebold O. The surface science of titanium dioxide. Surface Science Reports, 48,P. 53–229 (2003).Diebold O. The surface science of titanium dioxide. Surface Science Reports, 48,P. 53–229 (2003).Zaleska A. Doped-TiO2: A review. 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The authors declare that there are no conflicts of interest present.