Predicting an ideal 2D carbon nanostructure with negative Poisson's ratio from first principles: implications for nanomechanical devices

Abstract

The intrinsic negative Poisson’s ratio effect at the level of molecule in two-dimensional nanomaterials, especially in the perfect planar nanostructures with a single atom thickness, is really rare and has attracted a lot of research interests because of its unique mechanical properties in the nanoscale and extensive applications in mechanical nanodevices. In this work, a novel ideal planar carbon nanostructure (PCNS) framework with a single atom thickness composed by carbon and hydrogen atoms is proposed and studied by means of first-principles density functional calculation. The results showed that the PCNS is, simultaneously, of excellent thermodynamic, molecular dynamic and mechanical stabilities. In addition, the electronic structure, mechanical characters, and optical-electronic characteristics of PCNS are also explored. Excitedly, it is found that the PCNS has a significant negative Poisson's ratio effect in plane, and the maximum value of Poisson's ratio is as high as − 2.094. Meanwhile, the material has a wide range of elastic mechanics. Moreover, the PCNS presents an ideal UV absorption performance. It is hoped that this work could be a useful structural design strategy for the development of the ideal 2D carbon-based nanomechanical devices with the intrinsic negative Poisson’s ratio effect and other electronic functions. An ideal 2D carbon nanostructure with negative Poisson's ratio was designed and its properties were investigated from first principles calculation.