Raphael M. Tromer · Marcelo L. Pereira Júnior · Kleuton A. L. Lima · Alexandre F. Fonseca · Luciano R. da Silva · Douglas S. Galvão · Luiz A. Ribeiro Júnior
Graphene’s success has led to the theoretical prediction and experimental synthesis of various 2D carbon-based allotropes. To explore the mechanical, structural, electronic, and optical properties of 8-16-4 graphyne, we employed density functional theory using the GGA/PBE approach, ab initio molecular dynamics (AIMD), and classical reactive molecular dynamics simulations. Our AIMD results indicate that this material demonstrates excellent dynamical and thermal stabilities. It has a formation energy of −8.57 eV/atom and an elastic moduli of 262.37 GPa. Regarding its band structure, this graphyne analogue is a semimetal with two Dirac cones. It also exhibits transparency and intense optical activity in the infrared region. Notably, the band structure of 8-16-4 graphyne remains practically unchanged at moderate strain regimes. To our knowledge, this is the first known 2D carbon allotrope to exhibit such behavior.
Journal of Physical Chemistry C, 2023 · Fator de impacto 3,4.
DOI 10.1021/acs.jpcc.3c01788