A full picture of intrinsic defects induced self-activation of elastic potential fluctuation within monolayered metal chalcogenide

Pursuing the precise structural identification of functional two-dimensional (2D) layered metal chalcogenides (LMCs) are key factors dominating the origins of the unique electronic and ferroelectric properties. However, the complicated phase change of In₂Se₃ and their high sensitivity towards the intrinsic defects still require the advanced technology to identify the origins of the inhomogeneous charge distribution induced in-plane and out-of-plane ferroelectricity. Herein, we have presented comprehensive theoretical research to reveal the simulated scanning tunneling microscope (STM) images as a toolbox for the experimental results to distinguish the structural features. Moreover, the corresponding electron-phonon behaviors of α-In₂Se₃ with major intrinsic defects provide pivotal references to explain the unique in-plane and out-of-plane electronic and ferroelectric properties in different applications, which is crucial for optimizing the growth of ultrathin 2D LMCs materials for future electronic devices.