Large Negative Poisson's Ratio and Anisotropic Mechanics in New Penta-PBN Monolayer.

ABSTRACT: The scarce negative Poisson's ratio (NPR) in a two-dimensional (2D) material is an exceptional auxetic property that offers an opportunity to develop nanoscale futuristic multi-functional devices and has been drawing extensive research interest. Inspired by the buckled pentagonal iso-structures that often expose NPR, we employ state-of-the-art first-principles density functional theory calculations and analyses to predict a new 2D metallic ternary auxetic penta-phosphorus boron nitride (p-PBN) with a high value of NPR. The new p-PBN is stable structurally, mechanically, and dynamically and sustainable at room temperature, with experimental feasibility. The short and strong quasi sp³-hybridized B-N bond and unique bond variation and geometrical reconstruction with a

SUBMITTER: Sharma SB 

PROVIDER: S-EPMC9583336 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature