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Differences between bulk and surface electronic structure of doped TiO2 with soft-elements (C, N and S)
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Physical Chemistry. Polish Acad Sci, Inst Phys Chem, PL-01224 Warsaw, Poland..ORCID iD: 0000-0003-2124-9510
Khalifa Univ Sci & Technol, Masdar Inst, Dept Chem Engn, POB 54224, Abu Dhabi, U Arab Emirates..
Khalifa Univ Sci & Technol, Masdar Inst, Dept Chem Engn, POB 54224, Abu Dhabi, U Arab Emirates..
Polish Acad Sci, Inst Nucl Phys, PL-31342 Krakow, Poland..
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2018 (English)In: Materials Chemistry and Physics, ISSN 0254-0584, E-ISSN 1879-3312, Vol. 208, p. 281-288Article in journal (Refereed) Published
Abstract [en]

Herein, we report a systematic study on the electronic structure of surface and bulk TiO2 doped with C, N or S. The results were attained with a semi-empirical method consisting of a combination between resonant X-ray emission spectroscopy (RXES) measurements and localized density of states (LDOS) simulations. Experimental TiO2 RXES data was used to fit FEFF code empirical parameters, and subsequently frozen for the theoretical analysis of LDOS of TiO2 doped materials. The results show significant electronic structure differences between bulk and surface doping, as well as in the nearest Ti atom electronic structure if it is located at the surface or sub-surface, with potential consequences to the photo-catalytic process. The methodology can be adapted to study other dopants, morphologies, structures and surface terminations and as well as other inorganic semiconductors.

Place, publisher, year, edition, pages
ELSEVIER SCIENCE SA , 2018. Vol. 208, p. 281-288
Keywords [en]
TiO2 doping, Electronic structure analysis, Surface vs bulk
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-350279DOI: 10.1016/j.matchemphys.2018.01.041ISI: 000426223800034OAI: oai:DiVA.org:uu-350279DiVA, id: diva2:1205316
Available from: 2018-05-14 Created: 2018-05-14 Last updated: 2018-05-14Bibliographically approved

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Sá, Jacinto

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