Monovacancy and substitutional defects in hexagonal silicon nanotubes |
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| Authors: | Gunn Kim Suklyun Hong |
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| Institution: | 1. Electrical and Computer Engineering, University of Connecticut, Storrs CT 06269-2157, USA;2. IBM Watson Research Center, 1101 Kitchawan Road, Route 134, Yorktown Heights, NY 10598, USA;1. Pure and Applied Science, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan;2. Advanced Power Electronics Research Center, National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba 305-8568, Japan;3. Core Research for Evolutional Science and Technology (CREST), c/o AIST, Tsukuba, Ibaraki 305-8568, Japan |
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| Abstract: | We present a first-principles study of the geometrical and electronic structures of a hexagonal single-walled silicon nanotube with a monovacancy or a substitutional defect. The B, C, N, Al and P atoms are chosen as substitutional impurities. It is found that the defect such as a monovacancy or a substitutional impurity results in deformation of the hexagonal single-walled silicon nanotube. In both cases, a relatively localized unoccupied state near the Fermi level occurs due to this local deformation. The differences in geometrical and electronic properties of different substitutional impurities are discussed. |
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