TY - JOUR
T1 - Penta-SiCN
T2 - A Highly Auxetic Monolayer
AU - Sharma, Shambhu Bhandari
AU - Qattan, Issam A.
AU - Jaishi, Meghnath
AU - Paudyal, Durga
N1 - Funding Information:
The authors acknowledge the financial and technical support provided by Khalifa University of Science and Technology (KU) under project No. CIRA-2019-037 and KU-HPC facility. D.P. acknowledges the support provided by Ames Laboratory (US-DOE) under its contract with Iowa State University, Contract No. DE-AC02-07CH11358. We are thankful to Dr. Rajendra Adhikari (Kathmandu University Supercomputer Center) for his technical assistance.
Publisher Copyright:
©
PY - 2022
Y1 - 2022
N2 - 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.
AB - 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.
KW - density functional theory
KW - electronic properties
KW - mechanical properties
KW - negative Poisson's ratio
KW - optical properties
KW - penta-SiCN
KW - strains effect
UR - http://www.scopus.com/inward/record.url?scp=85128596358&partnerID=8YFLogxK
U2 - 10.1021/acsaelm.2c00265
DO - 10.1021/acsaelm.2c00265
M3 - Article
AN - SCOPUS:85128596358
SN - 2637-6113
JO - ACS Applied Electronic Materials
JF - ACS Applied Electronic Materials
ER -