Thermal expansion producing easier formation of a black phosphorus nanotube from nanoribbon on carbon nanotube

摘要

As a novel one-dimensional material having excellent electrical properties, a black phosphorus (BP) nanotube has wide potential applications in nanodevices. A BP nanotube has not yet, however, been discovered in experiments or fabricated via chemical synthesis. In this study, the feasibility of forming a nanotube from a parallelogram nanoribbon upon a carbon nanotube (CNT) at different temperatures is discussed through the use of molecular dynamics simulations. Results obtained demonstrate that an ideal BP nanotube from the same nanoribbon can be obtained via self-assembly on a CNT at 50 K or lower temperature. At temperatures between 50-100 K, the BP nanotube formed from a single ribbon has defects at both ends. When the temperature is higher than 100 K, it is difficult to obtain a BP nanotube of high quality. It is discovered that when the ribbon can only wind upon the same CNT at low temperature, it may form into an ideal nanotube by increasing the temperature of the system. The reason is that the BP ribbon has a higher thermal expansion than the CNT under the same temperature difference.