J. Semicond. > Volume 31 > Issue 1 > Article Number: 013001

Electronic structures of an (8, 0) boron nitride/carbon nanotube heterojunction

Liu Hongxia , Zhang Heming , Song Jiuxu and Zhang Zhiyong

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Abstract: The electronic structure of the heterojunction is the foundation of the study on its working mechanism. Models of the heterojunctions formed by an (8, 0) boron nitride nanotube and an (8, 0) carbon nanotube with C–B or C–N interface have been established. The structures of the above heterojunctions were optimized with first-principle calculations based on density functional theory. The rearrangements of the heterojunctions concentrate mainly on their interfaces. The highest occupied molecular orbital and the lowest unoccupied molecular orbital of the heterojunctions distribute in the carbon nanotube section. As the band offsets of the above heterojunctions are achieved with the average bond energy method, the band structure is plotted.

Key words: boron nitride/carbon nanotube heterojunction density functional theory the average bond energy method electronic structures


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Liu H X, Zhang H M, Song J X, Zhang Z Y. Electronic structures of an (8, 0) boron nitride/carbon nanotube heterojunction[J]. J. Semicond., 2010, 31(1): 013001. doi: 10.1088/1674-4926/31/1/013001.

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Manuscript received: 18 August 2015 Manuscript revised: 06 July 2009 Online: Published: 01 January 2010

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