posted on 2022-02-10, 21:44authored byHan Zheng, Kuang Yu
Hexagonal
boron nitride nanosheets (h-BNNSs) are an important two-dimensional
material with broad industrial applications. However, the difficulty
to efficiently prepare large size and high-quality h-BNNSs has been
a major obstacle for the large-scale application of h-BNNS. Most preparation
methods for h-BNNS are carried out in aqueous environments, and h-BNNS-based
devices may be deployed in humidity. Consequently, the hydrolysis
decomposition of h-BNNS plays a significant role in the fracture and
the degradation of the material. Increasing the stability of h-BNNS
in aqueous environment may be a promising approach to improve both
the preparation efficiency and the performance of h-BNNS devices.
In this work, using first-principles calculations, we conduct a thorough
investigation on the detailed mechanism of the hydrolysis process
of h-BNNS. We demonstrate how cracks are initiated and how they grow
on different edges, and we show how the h-BNNS edge dissolves gradually
via hydrolysis. On the basis of these results, we further examine
the effects of functionalization on the stability of h-BNNS, and we
demonstrate how to protect h-BNNS from hydrolysis using proper edge
functionalization strategy.