Penta-SiCN: A Highly Auxetic Monolayer

The negative Poisson’s (NPR) ratio in a two-dimensional (2D) material is a counterintuitive mechanical property that facilitates the development of nanoscale devices with sophisticated functionality. Inspired by the peculiar buckled lower-symmetric, trilayered geometry of pentagonal monolayers, we t...

Full description

Saved in:
Bibliographic Details
Published in:ACS applied electronic materials 2022-05, Vol.4 (5), p.2561-2569
Main Authors: Sharma, Shambhu Bhandari, Qattan, Issam A., Jaishi, Meghnath, Paudyal, Durga
Format: Article
Language:English
Subjects:
density functional theory
electronic properties
MATERIALS SCIENCE
mechanical properties
negative Poisson's ratio
optical properties
penta-SiCN
strains effect
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The negative Poisson’s (NPR) ratio in a two-dimensional (2D) material is a counterintuitive mechanical property that facilitates the development of nanoscale devices with sophisticated functionality. Inspired by the peculiar buckled lower-symmetric, trilayered geometry of pentagonal monolayers, we theoretically predict penta-SiCN, a ternary auxetic metallic monolayer with highly tunable NPR. The penta-SiCN is structurally, thermally, dynamically, and mechanically stable, and sustainable at and beyond room temperature with experimental feasibility. It possesses nontrivial geometrical and mechanical isotropy and relatively moderate thickness. Remarkably, the shorter and quasi sp3-hybridized C–N bond and the rigidity against the strain allow the monolayer to possess a high value of NPR (−0.136), even higher than that of black phosphorene, extendable up to −0.639 by 4% of biaxial stretching. On the other hand, the 2D Young’s modulus of 129.88 N/m decreases to 41.34 N/m at equivalent stretching, indicating relative softening and flexibility. Interestingly, a buckled-to-planar phase transition is identified at 10% biaxial strain before it suffers the fracture at 16%. Additionally, the strong optical anisotropy, absorbance (up to 6.51× 105 cm–1), and presence of plasmon frequency demonstrate its potential application in optomechanical and plasmonics.
ISSN:2637-6113
2637-6113
DOI:10.1021/acsaelm.2c00265