Programming Atomically Thin TMD Monolayers to Form 3D Shapes*

Atomically- and near atomically-thin sheets can be programmed to form 3D shapes by spatially designing internal strains. We explore means of programming stretching and bending strains into 2D TMD monolayers, enabling 3D shape design and tunability of structural, mechanical, and optoelectronic properties. We present a general plate theory-based thermodynamic formalism for shape programming with elastic sheets and apply it via numerical simulation to various TMD systems and geometries. Our description is informed by input parameters computed from first-principles. It provides a quantitative framework for outlining paths toward designer 2D material systems with optimized shape and functional properties via the ability to program both stretching and bending strains locally. Potential applications are broad and include flexible / foldable electronics and nano-structured catalytic materials.