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- Title
Auxetic α-Li<sub>2</sub>O: A Novel 2D Materials with Negative Possion's Ratio.
- Authors
Zhang, Yiwen; Lan, Qingwen; Chen, Changpeng; Cheng, Junyu
- Abstract
Two-dimensional materials with a negative Poisson's ratio have garnered significant attention because of their unique properties. In this study, we propose a novel two-dimensional auxetic material, the α-Li2O monolayer, and perform an extensive investigation using first-principles calculations. Our results demonstrate excellent dynamic stability and thermal stability for this material, indicating the potential for experimental synthesis of the α-Li2O monolayer. Notably, this material exhibits an indirect wide band gap of approximately 4.12 eV. The valence band maximum is dominated by oxygen p-orbitals, while the conduction band minimum mainly consists of oxygen p-orbitals and lithium s-orbitals. Furthermore, our calculations reveal that the α-Li2O monolayer possesses large in-plane negative Poisson's ratios, with a value of − 0.12 in the x direction. Intriguingly, the α-Li2O monolayer demonstrates a transition from negative to positive Poisson's ratios in the y direction, occurring very near the equilibrium lattice position. Moreover, the maximum negative Poisson's ratio of the α-Li2O monolayer is found to be − 0.58. These remarkable properties suggest broad prospects for the α-Li2O monolayer structure in applications within the fields of nanoelectronics and nanomechanics.
- Subjects
POISSON'S ratio; NANOMECHANICS; CONDUCTION bands; AUXETIC materials; DYNAMIC stability
- Publication
JOM: The Journal of The Minerals, Metals & Materials Society (TMS), 2024, Vol 76, Issue 4, p2062
- ISSN
1047-4838
- Publication type
Article
- DOI
10.1007/s11837-024-06389-6