期刊
SILICON
卷 11, 期 3, 页码 1235-1246出版社
SPRINGER
DOI: 10.1007/s12633-018-9885-1
关键词
DFT; Graphene; Silicene; Silicon-Carbide; Young's modulus
The main purpose of this study is to calculate the Young's modulus of carbonic (c-graphene), silicon-carbide (SiC) and silicene graphene-like structures using density functional theory (DFT). Our results show that an increase in the number of layers did not noticeably change the Young's modulus of carbonic and silicon-carbide graphene, while the Young's modulus of silicene sheets decreased. Moreover, we found that carbonic graphene had the highest Young's modulus among the above-mentioned graphene sheets due to having the shortest distance between its elements. In contrast, silicene graphenes had the lowest mechanical properties and highest equilibrium Si-Si distance. We also investigated the existing van der Waals interfacial interaction between the layers of the multilayer graphene structure using the Lennard-Jones potential. We used the Lennard-Jones parameters (e and s) to model the van der Waals interaction as a classical linear spring. Finally, the densities of states (DOS) were calculated to better understand the electronic properties of these systems.
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