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(a) Side view of the schematic ball-and-stick model and (b) band structure for the vacancy-adatom complex system of the (17,0) CNT. The Fermi level is set to zero. Two unoccupied flatbands occur in the band gap.
(Color online) Comparison of the 5-7-7-5 defect with the 5-8-5 defect. Band structures corresponding to the (17,0) tube with the 5-7-7-5 defect and with the 5-8-5 defect are shown in (a) and (b), respectively. Isodensity surface plots of the unoccupied gap state due to the 5-7-7-5 defect and the 5-8-5 defect at point are presented in (c) and (d), respectively. The values for the red and blue isodensity surfaces are where the sign is that of the wave function and , the Bohr radius.
(a) Schematic ball-and-stick model with a monovacancy and a substitutional impurity in the (17,0) CNT. The darker ball represents the boron or nitrogen atom and the brighter balls carbon atoms. Band structures for the (b) boron atom substitution and (c) nitrogen atom substitution. A and B indicate localized states.
(Color online) Localized states of the semiconducting (17,0) CNT with a monovacancy plus a substitutional impurity. Side views of the isodensity surface of the gap states due to a monovacancy with a boron and nitrogen substitutional impurity are shown in (a) and (b), respectively, and top views of them in (c) and (d). The values for the red and blue isodensity surfaces are , where the sign is that of the wave function.
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