Defining shapes of two-dimensional crystals with undefinable edge energies

The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical importance: the shape and its facets control the catalytic, light-emitting, sensing, magnetic and plasmonic behaviors. It is also a visible macro-manifestation of the underlying atomic-scale forces and chemical makeup, most conspicuous in two-dimensional (2D) materials of keen current interest. If the crystal surface/edge energy is known for different directions, its shape can be obtained by the geometric Wulff construction, a tenet of crystal physics; however, if symmetry is lacking, the crystal edge energy cannot be defined or calculated and thus its shape becomes elusive, presenting an insurmountable problem for theory. Here we show how one can proceed with auxiliary edge energies towards a constructive prediction, through well-planned computations, of a unique crystal shape. We demonstrate it for challenging materials such as SnSe, which is of C-2v symmetry, and even AgNO2 of C-1, which has no symmetry at all.

Automated summary

The equilibrium shape of crystals is crucial for their aesthetic appeal and practical applications. By calculating auxiliary edge energies, this study demonstrates how to predict the shape of challenging materials.