Energetics and electronic structure of tubular Si vacancies filled with carbon nanotubes

We studied the energetics and electronic structure of tubular Si vacancies incorporating a carbon nanotube (CNT), using first-principles total-energy calculations based on the density functional theory. Our calculations show that the incorporated CNT into a Si nanotunnel acts as an atom-thickness liner providing the electrostatically flat nanoscale space inside them by shielding the dangling bond states of tubular Si vacancies. The incorporation of the CNT into the tubular Si vacancies is exothermic with an energy gain up to 7.4 eV/nm depending on the diameters of the vacancy and encapsulated CNT. The electronic states of the vacancy substantially hybridize with those of the CNT, leading to the complex electronic energy band near the Fermi level. (C) 2016 The Japan Society of Applied Physics