Structural stability and band gap tunability of single-side hydrogenated graphene from first-principles calculations
Structural stability and band gap tunability of single-side hydrogenated graphene from first-principles calculations
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DOI：
10.1039/c5tc00209e
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发表时间：
2015-04
影响因子：
6.4
通讯作者：
Min Li;Lu Wang;Ningning Yu;Xiaotian Sun;Tingjun Hou;Youyong Li
中科院分区：
文献类型：
--
作者：
Min Li;Lu Wang;Ningning Yu;Xiaotian Sun;Tingjun Hou;Youyong Li
基于密度泛函理论（DFT）的计算，我们构建并研究了不同类型的单面氢化石墨烯（SSHG）结构.这些SSHG结构的结构稳定性和电子性质进行了广泛的分析和比较，与已报道的结构。单侧氢化导致石墨烯在高H覆盖率下严重弯曲，这导致随着H覆盖率的增加而产生更大的形成能。在我们已经考虑的SSHG结构中，与其他配置相比，由于相对较小的屈曲，具有沿着扶手椅方向连接的H的配置显示出最低的形成能。此外，只有扶手椅型氢化石墨烯在费米能级附近打开带隙，并且可以通过将H覆盖率从0变化到50%来将带隙从0调制到1.44 eV。我们的研究结果表明，一种有效的方法来制备石墨烯基材料和器件具有合适的带隙。
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.