Superior mechanical flexibility of phosphorene and few-layer black phosphorus

By Q. Wei, Xihong Peng. 2014

977 citations recorded by the source corpus.

Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 27% and 30% in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 2D materials, such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Young's modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Young's modulus along different directions for a 2D system.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/aeff59b3e65212034bce45bd6a1d8b7e4d98676b

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In Materials Chemistry

1. Yong‐Wei Zhang
2. Gang Zhang
3. Yongqing Cai
4. Z. Ong
5. V. Sorkin
6. Rui Huang
7. Francisco Guinea
8. Jin-Wu Jiang

Citations in the corpus

• The rising star of 2D black phosphorus beyond graphene: synthesis, properties and electronic applications (2017, methodology): “Based on density functional theory, Wei et al found that the critical tensile strain of monolayer black phosphorus in the X and Y directions was 30% and 27%, respectively [28].”
• Edge effects on the electronic properties of phosphorene nanoribbons (2014, background): “[5-16] It was found this material is chemically inert and has great transport properties.”
• Novel effects of strains in graphene and other two dimensional materials (2015, background): “Recent ab initio calculations have shown that single layer phosphorene can withstand strain up to 30%, and stress up to 18 GPa and 8 GPa in the zigzag and armchair directions, respectively [280, 357].”