Evolutionary Search and Theoretical Study of Silicene Grain Boundaries' Mechanical Properties.

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 were validated by density functional theory (DFT), a majority of which were previously unreported to our best knowledge. Based on the diversity of the GB predictions, we found that the formation energy and mechanical properties can be dramatically altered by adatom positions within a

SUBMITTER: Zhang J 

PROVIDER: S-EPMC11017321 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature