Abstract: Using first-principles calculations, the contact between the scandium (Sc) and semiconducting carbon nanotube (CNT) is investigated. This is one of the best quality of n-type contacts. Two junction models with (8,0) CNT on low-index Sc surfaces are constructed to elucidate the structural and electronic properties of Sc/CNT junctions. Analyses based on density of states and charge difference reveal that strong chemical bonds are formed between Sc and C atoms due to hybrid states of Sc 3d state and C 2π state. With respect to Ti(0001)/CNT junction, we find the dipole layer formed at the interface of Sc(0001)/CNT is comparable with that of Ti(0001)/CNT but gives a negative barrier at the interface. This indicates that the excellent contact properties of Sc metal electrode are caused by its low work function and excellent binding with CNT.

Key words: Carbon nanotubes (CNTs), Metal-semiconductor junction, First-principle calculations

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