Out-of-plane structural flexibility of phosphorene

Phosphorene has been rediscovered recently, establishing itself as one of the most promising two-dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this paper, surface buckling and its effect on its electronic properties are investigated by using molecular dynamics simulations together with density functional theory calculations. We find that phosphorene shows superior structural flexibility along the armchair direction allowing it to have large curvatures. The semiconducting and direct band gap nature are retained with buckling along the armchair direction; the band gap decreases and transforms to an indirect band gap with buckling along the zigzag direction. The structural flexibility and electronic robustness along the armchair direction facilitate the fabrication of devices with complex shapes, such as folded phosphorene and phosphorene nano-scrolls, thereby offering new possibilities for the application of phosphorene in flexible electronics and optoelectronics.