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Electronic structures of defective BN nanotubes under transverse electric fields.pdf

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Electronic structures of defective BN nanotubes under transverse electric fields

a r X i v : 0 8 0 4 .2 1 7 1 v 1 [ c o n d - m a t .m t r l - s c i ] 1 4 A p r 2 0 0 8 Electronic structures of defective BN nanotubes under transverse electric fields Shuanglin Hu,1 Zhenyu Li,1 X. C. Zeng,2 and Jinlong Yang1, ? 1Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, People’s Republic of China 2Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA (Dated: April 14, 2008) Abstract We investigate the electronic structures of some defective boron nitride nanotubes (BNNTs) un- der transverse electric fields within density-functional theory. (16,0) BNNTs with antisite, carbon substitution, single vacancy, and Stone-Wales 5775 defects are studied. Under transverse electric fields, the band gaps of the defective BNNTs are reduced, similar to the pristine ones. The energy levels of the defect states vary with the transverse electric field directions, due to the different electrostatic potential shift at the defect sites induced by the electric fields. Therefore, besides electronic structure and optical property engineering, the transverse electric field can be used to identify the defect positions in BNNTs. 1 I. INTRODUCTION Boron nitride nanotubes (BNNTs) are wide-gap semiconductors regardless of their diam- eter, chirality, or the number of tube walls.1 This implies that BNNTs own uniform electric and optical properties,2,3,4,5,6 and makes BNNTs suitable for nanoscale electronic and optical applications. The external electric field is useful to tune the electronic properties of nano materials.7,8 Khoo et al.8 found that, when transverse electric fields are applied, pristine BNNTs show uniform gap closure behavior. Transverse electric fields can move the con- duction band and valence band to two sides of the tubes. The band gaps of BNNTs are reduced almost linearly with the increase of electr