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Morteza Ghorbanzadeh Ahangari

Morteza Ghorbanzadeh Ahangari

Academic rank: Associate Professor
ORCID:
Education: PhD.
ScopusId:
Faculty: Faculty of Technology and Engineering
Address:
Phone: 35305107

Research

Title
Density Functional Theory Study on the Mechanical Properties and Interlayer Interactions of Multi-layer Graphene: Carbonic, Silicon-Carbide and Silicene Graphene-like Structures
Type
JournalPaper
Keywords
DFT · Graphene · Silicene · Silicon-Carbide · Young’s modulus
Year
2018
Journal Silicon
DOI
Researchers Morteza Ghorbanzadeh Ahangari ، Azam Salmankhani ، Seyed Amir-Hosein Imani Parsa ، Navid Shahab ، Amin Hamed Mashhadzadeh

Abstract

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.