Abstract
In this article, we investigate the predictions of the first principles on structural stability, electronic and mechanical properties of 2D nanostructures: graphene, silicene, germanene and stenane. The electronic band structure and density of states in all these 2D materials are found to be generic in nature. A small band gap is generated in all the reported materials other than graphene. The linearity at the Dirac cone changes to quadratic, from graphene to stenane and a perfect semimetalicity is exhibited only by graphene. All other 2D structures tend to become semiconductors with an infinitesimal band gap. Bonding characteristics are revealed by density of states histogram, charge density contour, and Mulliken population analysis. Among all 2D materials graphene exhibits exotic mechanical properties. Analysis by born stability criteria and the calculation of formation enthalpies envisages the structural stability of all the structures in the 2D form. The calculated second order elastic stiffness tensor is used to determine the moduli of elasticity in turn to explore the mechanical properties of all these structures for the prolific use in engineering science. Graphene is found to be the strongest material but brittle in nature. Germanene and stenane exhibit ductile nature and hence could be easily incorporated with the existing technology in the semiconductor industry on substrates.
Highlights
Hard materials are always of scientific interest due to their significance in fundamental science and industrialHow to cite this paper: John, R. and Merlin, B. (2016) Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn
Li et al have reported the synthesis of germanene sheet by its fabrication on a Pt(111) surface [13]
The available synthesis approaches in producing graphene analogous Group IV elemental materials have been limited to epitaxial growth supported by substrates which leads to the metastable nature of these elemental sheets [18]
Summary
How to cite this paper: John, R. and Merlin, B. (2016) Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn. It is a well known fact that the covalently bonded light elements like carbon, boron, silicon etc. The need for miniaturization of electronic devices calls for extensive research among the 2D nanostructures that has obtained maximum hold in materials science and condensed matter physics. The advances in the study have served as the motivating factor towards the extension of study in other 2D materials like silicene, germanane and stenane. Among these 2D nanostructures, graphene is the perfect semi metal which exhibits zero band gap due to the presence of massless Dirac Fermions. As all the 2D materials are reported to have excellent electronic properties suitable for the electronic industry, a perfect analysis on the mechanical properties would help to engineer these materials with suitable substrates for potential applications in engineering science
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