The possibility of high-performance n-type carbon nanotube devices by fullerene functionalization: A first-principles study*

The successive appearance of low-dimensional carbon nanomaterials, such as zero-dimensional [60]fullerene (C60), one-dimensional carbon nanotube (CNT), and two-dimensional graphene, has been an inexhaustible source for the study of novel scientific principles and the search of advanced technological applications. Recently, about a decade after the discovery of the first C60-CNT hybrid form, carbon nanopeapod, a new hybrid C60-CNT nanostructure termed as ``carbon nanobud'' has been synthesized [1]. Extending our earlier study of polymerized C60 nanowires [2], we here apply a first-principles computational approach [3] to consider the C60 functionalization of CNTs as a scheme to engineer the CNT-metal contacts to produce reliable high-performance n-type CNT devices. References: [1] A.G. Nasibulin, et al., Nat. Nanotechnol. 2, 156 (2007). [2] G. I. Lee, J. K. Kang, and Y.-H. Kim, J. Phys. Chem. C 112, 7029 (2008). [3] Y.-H. Kim et al., Phys. Rev. Lett. 94, 156801 (2005).