Evolutionary Search and Theoretical Study of Silicene Grain Boundaries’ Mechanical Properties
Jianan Zhang,
Aditya Koneru,
Subramanian K. R. S. Sankaranarayanan
et al.
Abstract:Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on pristine 2D sheets is crucial. In this work, using an evolutionary algorithm search, we predict a wide variety of silicene GB structures with very different atomic structures compared with those found in graphene or hexagonal boron-nitride. Twenty-one GBs with the lowest energy … Show more
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