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DFT study of anatase‐derived TiO 2 nanosheets/graphene hybrid materials (Phys. Status Solidi B 8/2014)
Author(s) -
Masuda Yasuyuki,
Giorgi Giacomo,
Yamashita Koichi
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201470148
Subject(s) - graphene , anatase , oxide , materials science , band gap , valence (chemistry) , photocatalysis , context (archaeology) , nanotechnology , characterization (materials science) , hybrid material , valence band , chemical physics , optoelectronics , chemistry , catalysis , organic chemistry , paleontology , metallurgy , biology
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. 1471–1479 ) have studied layered systems formed by graphene and TiO 2 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 2 NS is observed, but the chemical bond between graphene and TiO 2 NS clearly increases the electronic coupling between the two layered components. The GO/TiO 2 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 2 NS. Same effect is not observed for physisorbed systems which do not show, at variance, increased photoresponsivity in the visible region.