Electronic properties of double wall BN nanotube under hydrostatic pressure: an ab initio study

Abstract

Ab initio calculation was performed to study the structural transformation on a double wall boron nitride nanotubes bundle under hydrostatic pressure. The (10,0)@(17,0) zigzag DWBNNTs disposed into an hexagonal arrangement were chosen. Under compression the hexagonal arrangement as well as the circular cross section of the tubes were preserved up to a critical pressure value. At under this pressure, the tubes deform to an elliptic cross section and the bundle shape elongates. The discontinuity of percentage difference in volume clearly demonstrates the discontinuous nature of the structural transition. For pressure values above the critical, the electronic properties were observed to modify continuously. The energy gap suffers a continuous decrease up to the pressure of breakdown of the tubes.