Electronic structure of flattened boron nitride nanotubes: first-principles DFT study
Yusuke Kinoshita1, Shin Hase1, Nobutada Ohno1
The International Conference on Computational & Experimental Engineering and Sciences, Vol.10, No.2, pp. 39-40, 2009, DOI:10.3970/icces.2009.010.039
Abstract Boron nitride nanotubes (BNNTs) have been found to be truly electrically insulating regardless of their diameters, chiralities and number of shells. On the other hand, a recent experimental work on multi-walled BNNTs has shown that electrical transport properties of the BNNTs change from insulating to semiconducting through a bending deformation. However, deformation-induced electrical effects in BNNTs have not been fully clarified yet. In the present work, HOMO-LUMO energy gaps of (5,0), (13,0), (21,0) single-walled BNNTs (SWBNNTs) and (5,0)@(13,0), (13,0)@(21,0) double-walled BNNTs (DWBNNTs) under flattening deformation have been investigated using first-principles density functional calculations. The LUMO More >