Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional

Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional Accurate prediction of the electronic properties of low-dimensional graphene derivatives using a screened hybrid density functional

Veronica Barone,¹ Oded Hod,² Juan E. Peralta,¹ and Gustavo E. Scuseria³

1) Department of Physics, Central Michigan University, Mount Pleasant MI 48859
2) Department of Chemical Physics, School of Chemistry, The Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel
3) Department of Chemistry, Rice University, Houston, Texas 77005

Over the last several years, graphitic materials like carbon nanotubes and graphene nanoribbons have played a central role for building a plausible carbon-based nanotechnology. This paper reviews our successful efforts in modeling from first principles the electronic properties of these nanostructures using hybrid density functionals, especially the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid.

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