Structural and elastic properties characterization of Be and Mg doped boron nitride nanotubes using DFT calculations

Abstract

Through doping boron nitride nanotubes, their band gaps could be controlled which results in extending the range of their applications particularly in nanosensors. In this article, the structural and elastic properties of Be and Mg doped boron nitride nanotubes with various chiralities are studied based on ab initio density functional calculations. In order to perform the density functional theory (DFT) calculations, the exchange correlation of Perdew–Burke–Ernzerhof within the generalized gradient approximation (GGA) framework is employed. It is observed that doping Be and Mg atoms increases the equilibrium strain energy of boron nitride nanotubes. Furthermore, it is found that among all of the considered nanotubes, an increase in the value of Young’s modulus of (4,4) armchair boron nitride nanotube through doping Be atom instead of boron atom is so considerable.