title: 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.
authors.affiliation: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China. zhouyungang1@126.com xtzu@uestc.edu.cn.
authors.forename: Yungang
authors.initials: Y
authors.lastname: Zhou
authors.affiliation: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China. zhouyungang1@126.com xtzu@uestc.edu.cn.
authors.forename: Li
authors.initials: L
authors.lastname: Yang
authors.affiliation: School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu, 610054, P.R. China. zhouyungang1@126.com xtzu@uestc.edu.cn and Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu, 610054, P. R. China.
authors.forename: Xiaotao
authors.initials: X
authors.lastname: Zu
authors.affiliation: Department of Nuclear Engineering and Radiological Sciences, University of Michigan, Michigan, 48109, USA. gaofeium@umich.edu.
authors.forename: Fei
authors.initials: F
authors.lastname: Gao