Understanding the size and chirality dependence of bending stiffness of single-layer MoS2 by a spring-driven method
D Li and HW Zhang and YG Zheng and HF Ye, PHYSICAL REVIEW B, 106, 144109 (2022).
Single-layer molybdenum disulfide (SLMoS2) is a promising candidate in next-generation flexible electronics owing to its atomic thickness and excellent semiconductor property. Bending stiffness is an essential property for assessing the deformation and function of flexible devices, but its accurate evaluation remains a challenge. In this study, a spring-driven bending method is proposed to predict the bending stiffness of SLMoS2 based on molecular dynamics simulation. This method can effectively constrain SLMoS2 to arbitrary curvatures without the limitation of characteristic size. The results indicate that the bending property of the small-size SLMoS2 is highly size and chirality dependent, but that of the large-size SLMoS2 is isotropic. The bending stiffness of SLMoS2 with different characteristic sizes (1-50 nm) ranges 4.88-8.87 eV, which is ascribed to the competition from different regions of SLMoS2 with different bending resistances. Furthermore, a theoretical formula is established to estimate the size- and chirality- dependent bending stiffness of SLMoS2. The research findings provide a computational method for evaluating the bending property of ultrathin two-dimensional (2D) materials, which offers a valuable strategy for designing the 2D materials-based flexible components with adjustable bending performance.
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