Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations

H. Einollahzadeh; R. S. Dariani; S. M. Fazeli

doi:10.1016/j.ssc.2015.12.012

Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations

Materials Science 2016-02-17 v2

Authors: H. Einollahzadeh , R. S. Dariani , S. M. Fazeli

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Abstract

In this paper, we consider the optimum coordinate of the penta-graphene. Penta-graphene is a new stable carbon allotrope which is stronger than graphene. Here, we compare the band gap of penta-graphene with various density functional theory (DFT) methods. We plot the band structure of penta-graphene which calculated with the generalized gradient approximation functional, about Fermi energy.

Keywords

penta-graphene band structure energy gap density functional theory G0W0 approximation generalized gradient approximation

Cite

@article{arxiv.1509.04512,
  title  = {Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations},
  author = {H. Einollahzadeh and R. S. Dariani and S. M. Fazeli},
  journal= {arXiv preprint arXiv:1509.04512},
  year   = {2016}
}

Comments

7 pages, 5 figures

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