Uncovering the Atomic Structure of Substitutional Platinum Dopants in MoS₂ with Single-Sideband Ptychography

Abstract

We substitute individual Pt atoms into monolayer MoS2 and study the resulting atomic structures with single-sideband ptychography (SSB) supported by ab initio simulations. We demonstrate that while high-angle annular dark-field (HAADF) scanning transmission electron microscopy (STEM) imaging provides excellent Z-contrast, distinguishing some defect types such as single and double sulfur vacancies remains challenging due to their low relative contrast difference. However, SSB with its nearly linear Z-contrast and high phase sensitivity enables reliable identification of these defect configurations, as well as various Pt dopant structures at significantly lower electron doses. Our findings uncover the precise atomic placement and highlight the potential of SSB for detailed structural analysis of dopant-modified 2D materials while minimizing beam-induced damage, offering new pathways for understanding and engineering atomic-scale features in 2D systems.