Atomistic modeling of high-velocity unzipping of carbon and hexagonal boron nitride nanotubes

Abstract

The lack of an electronic band gap limits the use of graphene in digital electronic applications. Different methods have been proposed to solve this problem, but so far only electronic confinement in nanoribbons has been proven to preserve the exceptional carrier mobility of graphene. One way to obtain nanoribbons is from the unzip of carbon nanotubes. Recently, it was demonstrated that it is possible to open nanotubes by shooting them at a solid target at high speeds. This method is chemical free, highly scalable, and can produce high quality nanoribbons. In this project, we intend to carry out extensive reactive molecular dynamics simulations in order to obtain detailed (atomistic scale) information about the mechanism involved in this phenomenon. Our goal is to obtain information that could be useful to help to interpret and to design new experiments. We also plan to study the simultaneous shooting of carbon and hexagonal boron nitride nanotubes, with the goal of understanding the conditions at which high quality hybrid structures can be obtained. (AU)