Spontaneous ripple formation in phosphorene: electronic properties and possible applications

Abstract

According to the Mermin–Wagner theorem and theory of elasticity, long-range order in two-dimensional (2D) crystals will be inevitably destroyed due to a thermal fluctuation. Thus, a 2D lattice prefers a corrugation meaning that a 2D crystal is easy to present a ripple. In this work, we, via employing ab initio molecular dynamics (AIMD) simulations, for the first time evidenced that the inherent dynamics of phosphorene would lead to a spontaneous formation of ripples at room temperature. The height of a ripple closely associates with the temperature and the width. Via density functional theory (DFT) calculations, we further demonstrated that the emergence of ripples would remarkably reduce the bandgap of phosphorene. Via the construction of the unique phosphorene structure, we finally found that such a rippled structure is expected to be used in the light-emitting field. These results give us further knowledge of phosphorene, which goes beyond the current scope of phosphorene limited to the flat lattice.