Abstract
The electronic structures and dielectric properties of TiO2 –graphene composites are studied using pseudo-potential density functional theory. It is shown that interfacial charge transfer properties of graphene/ TiO2 are influenced by the atomic type on TiO2 surface. The interfacial interaction of graphene with Ti -terminated surface is so strong that it causes a buckling structural graphene, and the titanium atomic d electrons are transferred obviously from TiO2 to graphene. It is revealed that dielectric properties of the composites are greatly affected by both band structures and electronic transitions. Compared with bulk TiO2 , dielectric constants of TiO2 –graphene composites are significantly improved.
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