The properties, thermodynamics and application prospects of diamanes

Diamane, a two-dimensional diamond-like carbon phase, illustrates how computational materials science can anticipate structures and transformations later verified experimentally. This Perspective summarizes theoretical predictions and experimental observations of its stability, chemically driven diamondization, and property modulation through functionalization and orientation. We highlight how atomistic simulations refine the understanding of formation pathways and guide potential applications in electronics, photonics, and energy systems.