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

RM Tromer and ML Pereira and KAL Lima and AF Fonseca and LR da Silva and DS Galvao and LA Ribeiro, JOURNAL OF PHYSICAL CHEMISTRY C, 127, 12226-12234 (2023).

DOI: 10.1021/acs.jpcc.3c01788

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.

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