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ZJUS-A
Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering)  2011, Vol. 12 Issue (4): 255-259    DOI: 10.1631/jzus.A1000258
Applied Physics & Chemical Engineering     
Physical properties of the junction of scandium and carbon nanotubes
Fang Lin
College of Science, South China Agricultural University, Guangzhou 510642, China
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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     
Received: 06 June 2010      Published: 11 April 2011
CLC:  O471.4  
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Fang Lin. Physical properties of the junction of scandium and carbon nanotubes. Journal of Zhejiang University-SCIENCE A (Applied Physics & Engineering), 2011, 12(4): 255-259.

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http://www.zjujournals.com/xueshu/zjus-a/10.1631/jzus.A1000258     OR     http://www.zjujournals.com/xueshu/zjus-a/Y2011/V12/I4/255

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