Mashapa, MGChetty, NRay, Suprakas S2013-02-072013-02-072012-10Mashapa, M.G., Chetty, N. and Ray, S.S. 2012. First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes. Journal of Nanoscience and Nanotechnology, vol. 12(10), pp 7807–78141533-4880http://www.ingentaconnect.com/content/asp/jnn/2012/00000012/00000010/art00023http://hdl.handle.net/10204/6537Copyright: 2012 American Scientific publishers. This is an ABSTRACT ONLY. The definitive version is published in Journal of Nanoscience and Nanotechnology, vol. 12(10), pp 7807–7814Spin polarized density functional theory has been used to investigate the structural stability and electronic properties of extrinsic and intrinsic defects in boron nitride nanotubes. Carbon substitutional defects under nitrogen rich and boron-rich growth conditions have the lowest heats of formation compared to boron and nitrogen antisites. Creating a defect reduces the band gap of the nanotube in both armchair and zig-zag geometries. We show that the substitutional carbon atom affects the electronic properties of the nanotube in such a way that it transforms from insulator to a semiconductor or metal. Antisites are stable in the reverse atmosphere and have the main characteristic that among all defects they have the highest heats of formations in both the zig-zag and armchair nanotubes.enBoron nitride nanotubeCarbon impurityAntisitesHeats of formationsArticleMashapa, M., Chetty, N., & Ray, S. S. (2012). First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes. http://hdl.handle.net/10204/6537Mashapa, MG, N Chetty, and Suprakas S Ray "First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes." (2012) http://hdl.handle.net/10204/6537Mashapa M, Chetty N, Ray SS. First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes. 2012; http://hdl.handle.net/10204/6537.TY - Article AU - Mashapa, MG AU - Chetty, N AU - Ray, Suprakas S AB - Spin polarized density functional theory has been used to investigate the structural stability and electronic properties of extrinsic and intrinsic defects in boron nitride nanotubes. Carbon substitutional defects under nitrogen rich and boron-rich growth conditions have the lowest heats of formation compared to boron and nitrogen antisites. Creating a defect reduces the band gap of the nanotube in both armchair and zig-zag geometries. We show that the substitutional carbon atom affects the electronic properties of the nanotube in such a way that it transforms from insulator to a semiconductor or metal. Antisites are stable in the reverse atmosphere and have the main characteristic that among all defects they have the highest heats of formations in both the zig-zag and armchair nanotubes. DA - 2012-10 DB - ResearchSpace DP - CSIR KW - Boron nitride nanotube KW - Carbon impurity KW - Antisites KW - Heats of formations LK - https://researchspace.csir.co.za PY - 2012 SM - 1533-4880 T1 - First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes TI - First principles studies of extrinsic and intrinsic defects in boron nitride nanotubes UR - http://hdl.handle.net/10204/6537 ER -