• 1
  • 2
  • 3
  • 4
IPM
30
YEARS OLD

“School of Nano-Sciences”

Back to Papers Home
Back to Papers of School of Nano-Sciences

Paper   IPM / Nano-Sciences / 14388
School of Nano Science
  Title:   Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study
  Author(s): 
1 . Fatemeh Houshmand
2 . Seifollah Jalili
3 . J. Schofield
  Status:   Published
  Journal: Phys. Chem. Research
  No.:  2
  Vol.:  4
  Year:  2016
  Pages:   231-243
  Publisher(s):   Iranian Chemical Society
  Supported by:  IPM
  Abstract:
Graphyne and graphdiyne families of flat carbon (sp2/sp) networks with high degrees of π-conjunction are attracting much attention due to their promising electronic, optical, and mechanical properties. In the present investigation we have studied the structural, mechanical, electrical and optical properties of halogenated graphdiyne and graphyne. The optical spectra of pure and halogenated structures are calculated. The optical absorption is dominated by excitonic effects with a high electron-hole binding energy within the Bethe-Salpeter equation. Band structures of graphdiyne and halogenated graphdiyne show that these nanostructures are semiconductors with a direct band gap of  0.5 eV at the center of Brillouin zone. Halogenation of graphdiyne can effectively modulate the band gap. The second-order elastic constants and other related quantities such as the Young's modulus and Poisson's ratio have also been calculated in the present work.


Download TeX format
back to top
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
scroll left or right