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

Recently synthesized one-dimensional C 3 N and C 3 B 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 C 3 N nanotubes (C 3 NNTs) and C 3 B nanotubes (C 3 BNTs) 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 C 3 NNTs and C 3 BNTs are influenced by nanotube orientation. Armchair-type C 3 BNTs show larger polarization than zigzag-type, but C 3 NNTs have marginal variations in piezoelectric coefficients compared to C 3 BNTs. The effect of diameter on piezoelectric properties is more pronounced for C 3 BNTs. Moreover, the maximum piezoelectric coefficients of 0.0305C/m 2 and 0.4685C/m 2 are obtained for 150 Å length of C 3 NNT and 300 Å length of C 3 BNT, respectively. Furthermore, piezoelectricity of both types of nanotubes diminishes with increase in temperature. Our findings provide important insights into the unexplored piezoelectric properties of C 3 NNTs and C 3 BNTs, demonstrating their potential to enhance the piezoelectric response of CNTs in nanodevice applications.