Structural feature and electronic property of an (8, 0) carbon--silicon carbide nanotube heterojunction |
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| Authors: | Liu Hong-Xi Zhang He-Ming Hu Hui-Yong and Song Jiu-Xu |
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| Affiliation: | Key Lab of Ministry of Education for Wide Band Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China |
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| Abstract: | A supercell of a nanotube heterojunction formed by an (8, 0) carbon
nanotube (CNT) and an (8, 0) silicon carbide nanotube (SiCNT) is
established, in which 96 C atoms and 32 Si atoms are included. The
geometry optimization and the electronic property of the
heterojunction are implemented through the first-principles
calculation based on the density functional theory (DFT). The
results indicate that the structural rearrangement takes place
mainly on the interface and the energy gap of the heterojunction is
0.31eV, which is narrower than those of the isolated CNT and the
isolated SiCNT. By using the average bond energy method, the valence
band offset and the conduction band offset are obtained as 0.71 and
--0.03eV, respectively. |
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| Keywords: | carbon nanotube/silicon carbide
nanotube heterojunction electronic properties average-bond-energy
method band offsets |
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