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arXiv · 1509.04512

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

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.

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H. Einollahzadeh, R. S. Dariani, S. M. Fazeli. 2015-11-28. Computing the band structure and energy gap of penta-graphene by using DFT and G0W0 approximations. https://doi.org/10.1016/j.ssc.2015.12.012

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