Issue 15, 2015

Structural stability and band gap tunability of single-side hydrogenated graphene from first-principles calculations

Abstract

Based on density functional theory (DFT) calculations, we have constructed and investigated different types of single-side hydrogenated graphene (SSHG) structures from their structural motifs. The structural stability and electronic properties of these SSHG structures are extensively analyzed and compared with the reported structures. The single-side hydrogenation causes a severe bending in graphene at high H coverage, which leads to a greater formation energy with increasing H coverage. Among the SSHG structures that we have considered, the configurations with H attached along the armchair direction show the lowest formation energies due to a relatively small buckling compared to other configurations. Moreover, only the armchair hydrogenated graphene opens a band gap near the Fermi level, and the band gap can be modulated from zero to 1.44 eV by varying the H coverage from zero to 50%. Our results suggest an efficient way to prepare graphene-based materials and devices with suitable band gaps.

Graphical abstract: Structural stability and band gap tunability of single-side hydrogenated graphene from first-principles calculations

Article information

Article type
Paper
Submitted
21 Jan 2015
Accepted
23 Feb 2015
First published
25 Feb 2015

J. Mater. Chem. C, 2015,3, 3645-3649

Author version available

Structural stability and band gap tunability of single-side hydrogenated graphene from first-principles calculations

M. Li, L. Wang, N. Yu, X. Sun, T. Hou and Y. Li, J. Mater. Chem. C, 2015, 3, 3645 DOI: 10.1039/C5TC00209E

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