▎ 摘　　要

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.