Chemistry

Defining shapes of two-dimensional crystals with undefinable edge energies

L. Wang, S. N. Shirodkar, et al.

Discover a groundbreaking approach to predicting the unique equilibrium shapes of low symmetry crystals, like SnSe and AgNO2. Researchers Luqing Wang, Sharmila N. Shirodkar, Zhuhua Zhang, and Boris I. Yakobson from Rice University have tackled challenges that conventional methods can't handle.

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Abstract

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.

Publisher

Nature Computational Science

Published On

Nov 28, 2022

Authors

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