DFT study of anatase‐derived TiO2 nanosheets/graphene hybrid materials (Phys. Status Solidi B 8/2014). Issue 8 (August 2014)

• Record Type: Journal Article
• Authors: Masuda, Yasuyuki; Giorgi, Giacomo; Yamashita, Koichi
• Is Part Of: Physica status solidi. Volume 251:Issue 8(2014:Aug.)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2014-08
• Subjects: Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201470148
• Languages: English
• ISSNs: 0370-1972

Abstract

<abstract abstract-type="graphical"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The search for novel materials with photocatalytic applicability is one of the most debated and investigated topics in materials science. In this context, interfaced hybrid systems are considered systems of particular interest. Y. Masuda et al. (pp. <ext-link ext-link-type="uri" xlink:href="http://doi.wiley.com/10.1002/pssb.201451089" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink">1471–1479</ext-link>) have studied layered systems formed by graphene and TiO<sub>2</sub> nanosheets (NSs). A full characterization of "dry" (physisorbed) and "wet" (chemisorbed) models able to mimic the synthetic routes is here performed. For the latter systems, that formally represent graphene oxide (GO)‐titania hybrids, the relationship between oxygen amount and electronic/optical properties is investigated. In both physisorbed and chemisorbed models charge transfer between graphene and TiO<sub>2</sub> NS is observed, but the chemical bond between graphene and TiO<sub>2</sub> NS clearly increases the electronic coupling between the two layered components. The GO/TiO<sub>2</sub> chemisorbed system is characterized by a higher photoresponsivity in the visible region due to the raise of the new valence band maximum state that lies in the pristine bandgap of TiO<sub>2</sub> NS. Same effect is not observed for physisorbed systems which do not show, at variance, increased photoresponsivity in the visible region. <boxed-text content-type="graphic" position="anchor" orientation="portrait"><graphic position="anchor" mimetype="image" xlink:href="ark:/27927/pghz8kvc54" orientation="portrait" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /></boxed-text></p> </abstract>