Effects of interfacial structure and polarity on charge transfer between carbonaceous nanomaterials and rutile (1 1 0) surface

Abstract

The interfacial charge transfer properties of rutile (110) surface and two carbonaceous materials (graphene and C60) are investigated by employing first principles calculations. Results show that electrons can be transferred from oxygen-deficient or negatively-charged rutile (110) surface to graphene whereas few electrons are transferred from neutral rutile (110) surface to graphene. For the interface between C60 and rutile (110), a significant charge transfer is also found from oxygen-deficient rutile (110) to C60, while charge transfer levels from negatively-charged rutile (110) to C60 are analogous to that from neutral rutile (110) to C60. The partial densities of states (PDOSs) show that such carbonaceous materials can induce negatively-shifted conduction bands of rutile (110).