Phosphorene, a two-dimensional material that can be exfoliated from black phosphorus, exhibits remarkable mechanical, thermal, electronic, and optical properties. In this work, we demonstrate that the unique structure of pristine phosphorene endows this material with exceptional quantum-mechanical performance by using first-principles calculations. Upon charge injection, the maximum actuation stress is 7.0 GPa, corresponding to the maximum actuation strain as high as 36.6% that is over seven times larger than that of graphene (4.7%) and comparable with natural muscle (20–40%). Meanwhile, the maximum volumetric work density of phosphorene (207.7 J/cm³) is about three orders of magnitude larger than natural muscle (0.008–0.04 J/cm³) and approximately six times larger than graphene (35.3 J/cm³). The underlying mechanism of this exceptional electromechanical performance in phosphorene is well revealed from the analysis of atomic structure and electronic structure. Finally, the influence of charge on the mechanical behaviors of phosphorene is examined by mechanical tests, indicating the sufficient structural integrity of phosphorene under the combined electromechanical loading. These findings shed light on phosphorene for promising applications in developing nanoelectromechanical actuators.

磷是一种可以从黑磷中剥落的二维材料，具有出色的机械，热，电子和光学性能。在这项工作中，我们证明通过使用第一性原理计算，原始磷烯的独特结构赋予该材料以优异的量子力学性能。电荷注入后，最大驱动应力为7.0 GPa，对应于高达36.6％的最大驱动应变，是石墨烯（4.7％）的七倍多，可与天然肌肉（20-40％）相提并论。同时，phosphor的最大体积工作密度（207.7 J / cm ³）比天然肌肉（0.008–0.04 J / cm ³）大大约三个数量级。），大约是石墨烯（35.3 J / cm ³）的六倍。从原子结构和电子结构的分析中可以很好地揭示磷光体中这种出色的机电性能的潜在机理。最后，通过机械测试检查了电荷对磷的机械性能的影响，表明在组合的机电负载下磷具有足够的结构完整性。这些发现为开发纳米机电致动器中有希望的应用揭示了磷。