Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones

Author(s)

Tromer, Raphael M. ; Pereira Jr, Marcelo L. L. ; Lima, Kleuton A. L. A. ; Fonseca, Alexandre F. ; da Silva, Luciano R. ; Galvao, Douglas S. S. ; Ribeiro Jr, Luiz. A.

• Document type: Journal article
• Source: Journal of Physical Chemistry C; v. 127, n. 25, p. 9-pg., 2023-06-16.

Abstract

Graphene's success has led to the theoreticalpredictionand experimental synthesis of various 2D carbon-based allotropes.To explore the mechanical, structural, electronic, and optical propertiesof 8-16-4 graphyne, we employed density functional theory using theGGA/PBE approach, ab initio molecular dynamics (AIMD), and classicalreactive molecular dynamics simulations. Our AIMD results indicatethat this material demonstrates excellent dynamical and thermal stabilities.It has a formation energy of -8.57 eV/atom and an elastic moduliof 262.37 GPa. Regarding its band structure, this graphyne analogueis a semimetal with two Dirac cones. It also exhibits transparencyand intense optical activity in the infrared region. Notably, theband structure of 8-16-4 graphyne remains practically unchanged atmoderate strain regimes. To our knowledge, this is the first known2D carbon allotrope to exhibit such behavior. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 20/02044-9 - Modeling and simulation of physical properties of materials
• Grantee: Alexandre Fontes da Fonseca
• Support Opportunities: Regular Research Grants