2017/12/09 by V. Sorkin, Yongqing Cai, Sorkin, V. +5
Materials Science · #2D Materials and Applications #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #MXene and MAX Phase Materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1712.03378
openalex publication_date 2017/12/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We investigate the deformation and failure mechanisms of phosphorene sheet and nanoribbons under uniaxial tensile strain along the zigzag direction using the density functional tight-binding method. Surprisingly, twin-like deformation occurs homogenously across the phosphorene sheet, which significantly increases its failure strain. Vacancies within the sheet lead to the heterogeneous nucleation of twins at a lower critical strain which, subsequently, propagate across the entire sheet. Twin-like deformation always occurs heterogeneously in phosphorene nanoribbons (with or without vacancies). Propagation of the twins is interrupted by fracture which initiates along the ribbon edge. The underlying mechanism is bond breaking between the atoms within phosphorene puckers and simultaneous bond formation between the atoms in neighboring puckers. This unusual deformation behavior in phosphorene may be exploited in novel nano-electronic-mechanical applications.