Penta-SiCN: A Highly Auxetic Monolayer

Sharma, Shambhu Bhandari; Qattan, Issam A.; Jaishi, Meghnath; Paudyal, Durga

doi:10.1021/acsaelm.2c00265

Penta-SiCN: A Highly Auxetic Monolayer

Journal Article · Tue Apr 19 04:00:00 EDT 2022 · ACS Applied Electronic Materials

DOI:https://doi.org/10.1021/acsaelm.2c00265· OSTI ID:1868475

^[1]; Qattan, Issam A. ^[1]; Jaishi, Meghnath ^[2]; Paudyal, Durga ^[3]

Khalifa University of Science and Technology, Abu Dhabi (United Arab Emirates)
Univ. of Louisville, KY (United States)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

We report 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 x 105 cm^-1), and presence of plasmon frequency demonstrate its potential application in optomechanical and plasmonics.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE; Khalifa University of Science and Technology

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1868475

Report Number(s):: IS-J-10,806; CIRA- 2019-037; DE-AC02- 07CH11358

Journal Information:: ACS Applied Electronic Materials, Journal Name: ACS Applied Electronic Materials Journal Issue: 5 Vol. 4; ISSN 2637-6113

Publisher:: ACS PublicationsCopyright Statement

Country of Publication:: United States

Language:: English

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