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.
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Project (No. 10151064201000006) supported by the Natural Science Foundation of Guangdong Province, and the President Fund of South China Agricultural University (No. 4900-K08226), China
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Lin, F. Physical properties of the junction of scandium and carbon nanotubes. J. Zhejiang Univ. Sci. A 12, 255–259 (2011). https://doi.org/10.1631/jzus.A1000258
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DOI: https://doi.org/10.1631/jzus.A1000258