A Stillinger-Weber Potential for Single-Layer Black Phosphorus, and the Importance of Cross-Pucker Interactions for Negative Poisson's Ratio and Edge Stress-Induced Bending
- The distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger–Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such asThe distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger–Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layered black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing the edge stress-induced bending of single-layered black phosphorus that has been reported in ab initio calculations.…
Document Type: | Article |
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Author: | Jin-Wu Jiang, Timon RabczukORCiDGND, Harold S. Park |
DOI (Cite-Link): | https://doi.org/10.1039/C4NR07341JCite-Link |
Parent Title (English): | Nanoscale |
Language: | English |
Date of Publication (online): | 2017/08/10 |
Year of first Publication: | 2015 |
Release Date: | 2017/08/11 |
Publishing Institution: | Bauhaus-Universität Weimar |
Institutes and partner institutions: | Fakultät Bauingenieurwesen / Institut für Strukturmechanik (ISM) |
GND Keyword: | Angewandte Mathematik; Strukturmechanik |
Dewey Decimal Classification: | 600 Technik, Medizin, angewandte Wissenschaften / 620 Ingenieurwissenschaften |
500 Naturwissenschaften und Mathematik / 510 Mathematik / 519 Wahrscheinlichkeiten, angewandte Mathematik | |
BKL-Classification: | 31 Mathematik / 31.80 Angewandte Mathematik |
50 Technik allgemein / 50.31 Technische Mechanik | |
Licence (German): | Copyright All Rights Reserved - only metadata |