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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 873Electronic Structure Tuning and Interface Charge...

Electronic Structure Tuning and Interface Charge Transfer in Hybrid Graphene/Titania and Adatom/Graphene/Titania: First Principles Calculations

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Abstract:

Firstly, density functional calculation was employed to evaluate the electronic structure of graphene/TiO₂(100) composite. The results demonstrated that lattice mismatch between graphene and the titania surface brought about apparent modification to the crystal structure and electronic structure of graphene. Additionally, graphene adsorbed with several different adatoms were combined with the titania surface. The effects of the adatoms on the electronic structure and electron transition characteristic of the complex of adatom/graphene/TiO₂(100) were evaluated. The results indicated that the adatoms of B and Al shifted the DOS minimum of graphene to the lower energy side of the Fermi level while N, S, F, Pt and Au caused the opposite effect. The adatoms of Pd, Cr and Mn exhibited no obvious effect on the electron transition characteristic of the composite but effectively introduced midgap states. The results demonstrated that adatom/graphene/titania hybrid composite would exhibit excellent potential for photocatalytic application.

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Periodical:

Advanced Materials Research (Volume 873)

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471-478

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https://doi.org/10.4028/www.scientific.net/AMR.873.471

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Online since:

December 2013

Authors:

Zhi Ya Zhang*, Dong Chul Sung, Sukl Yun Hong

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Density Functional Theory (DFT), First Principles Calculations, Graphene, Photocatalyst, Titania

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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