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DFT study of anatase‐derived TiO 2 nanosheets/graphene hybrid materials
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.201451089
Subject(s) - nanosheet , graphene , anatase , materials science , band gap , bilayer graphene , density functional theory , oxide , nanotechnology , nanocomposite , bilayer , hybrid material , electronic structure , valence (chemistry) , optoelectronics , photocatalysis , computational chemistry , chemistry , membrane , biochemistry , organic chemistry , metallurgy , catalysis
In this work, we focus on the impact that the interface structure formed by graphene and a bilayer of anatase (001)‐oriented exerts on electronic and optical properties of the final nanocomposite. In order to perform such analysis, we have modeled, optimized, and investigated the electronic properties of several graphene–TiO 2 hybrids by means of density functional theory based calculations. Our results suggest that the physisorbed system is less electronically coupled and does not enhance the photoresponsivity in the visible region. On the other hand, the chemical bond between graphene and TiO 2 nanosheet, a TiOC bridge, clearly makes the two components highly electronically coupled and the graphene oxide (GO)/TiO 2 chemisorbed system is characterized by a higher photoresponsivity in the visible region. This result is ascribed to the raise of a new valence band maximum state that lies in the pristine bandgap of TiO 2 nanosheet, consequence of the hybridization between GO and TiO 2 .