Unravelling piezoelectric properties of novel C3N and C3B nanotubes: The first of its kind atomistic investigation

Abstract

Recently synthesized one-dimensional C3N and C3B nanotubes are interesting candidates for nano-sensor applications owing to their distinctive mechanical, thermal, and electrical properties

nevertheless, their piezoelectric characteristics remain largely unexplored. This work examines the piezoelectric properties of C3N nanotubes (C3NNTs) and C3B nanotubes (C3BNTs) using molecular dynamics (MD) simulations. The effect of chirality (armchair and zigzag), diameter, length, temperature, and deformation velocity of nanotubes is also studied. The outcomes indicate that the piezoelectric properties C3NNTs and C3BNTs are influenced by nanotube orientation. Armchair-type C3BNTs show larger polarization than zigzag-type, but C3NNTs have marginal variations in piezoelectric coefficients compared to C3BNTs. The effect of diameter on piezoelectric properties is more pronounced for C3BNTs. Moreover, the maximum piezoelectric coefficients of 0.0305C/m2 and 0.4685C/m2 are obtained for 150 Å length of C3NNT and 300 Å length of C3BNT, respectively. Furthermore, piezoelectricity of both types of nanotubes diminishes with increase in temperature. Our findings provide important insights into the unexplored piezoelectric properties of C3NNTs and C3BNTs, demonstrating their potential to enhance the piezoelectric response of CNTs in nanodevice applications. © 2024 Elsevier B.V.