Predicting the equilibrium shape of crystals, especially two-dimensional (2D) materials with low symmetry, poses a significant challenge due to the difficulty in defining and calculating their edge energies. This paper presents a novel approach to predict the unique crystal shape using auxiliary edge energies and well-planned computations. The method is demonstrated for SnSe (C2v symmetry) and AgNO2 (C1 symmetry, no symmetry), showcasing its applicability to materials lacking sufficient symmetry for traditional Wulff construction.

Luqing Wang, Sharmila N. Shirodkar, Zhuhua Zhang, Boris I. Yakobson