Department of Physics, National Sun Yat-sen University, Kaohsiung 804, Taiwan.
Nanotechnology. 2011 Apr 1;22(13):135703. doi: 10.1088/0957-4484/22/13/135703. Epub 2011 Feb 22.
We have systematically investigated the effect of hydrogen adsorption on a single BC₃ sheet as well as graphene using first-principles calculations. Specifically, a comparative study of the energetically favorable atomic configurations for both H-adsorbed BC₃ sheets and graphene at different hydrogen concentrations ranging from 1/32 to 4/32 ML and 1/8 to 1 ML was undertaken. The preferred hydrogen arrangement on the single BC₃ sheet and graphene was found to have the same property as that of the adsorbed H atoms on the neighboring C atoms on the opposite sides of the sheet. Moreover, at low coverage of H, the pattern of hydrogen adsorption on the BC₃ shows a proclivity toward formation on the same ring, contrasting their behavior on graphene where they tend to form the elongated zigzag chains instead. Lastly, both the hydrogenated BC₃ sheet and graphene exhibit alternation of semiconducting and metallic properties as the H concentration is increased. These results suggest the possibility of manipulating the bandgaps in a single BC₃ sheet and graphene by controlling the H concentrations on the BC₃ sheet and graphene.
我们使用第一性原理计算系统地研究了氢吸附对单个 BC₃ 片以及石墨烯的影响。具体来说，我们对不同氢浓度（从 1/32 到 4/32 ML 和 1/8 到 1 ML）下的 H 吸附 BC₃ 片和石墨烯的能量有利原子构型进行了比较研究。我们发现，单 BC₃ 片和石墨烯上优先的氢排列与吸附在片层相对侧相邻 C 原子上的 H 原子具有相同的性质。此外，在 H 的低覆盖度下，BC₃ 上的氢吸附模式倾向于在同一环上形成，与它们在石墨烯上的行为形成对比，在石墨烯上，它们倾向于形成拉长的锯齿链。最后，随着 H 浓度的增加，氢化 BC₃ 片和石墨烯都表现出半导体和金属性质的交替。这些结果表明，通过控制 BC₃ 片和石墨烯上的 H 浓度，可以操纵单个 BC₃ 片和石墨烯的能带隙。
