TITLE:
Theoretical Investigation of Structural, Electronic, and Mechanical Properties of Two Dimensional C, Si, Ge, Sn
AUTHORS:
Rita John, Benita Merlin
KEYWORDS:
2D Nanomaterials, Electronic Band Structure, Graphene, Silicene, Germanene, Stenane, Mechanical Properties, Bonding Characteristics
JOURNAL NAME:
Crystal Structure Theory and Applications,
Vol.5 No.3,
June
7,
2016
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.