Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, D-01062 Dresden, Germany.
Nanotechnology. 2017 May 26;28(21):215701. doi: 10.1088/1361-6528/aa6ce9. Epub 2017 Apr 12.
In this work, we show the doping of graphene most likely from heteroatoms induced by the substrate using Raman spectra, x-ray photoelectron spectroscopy, energy dispersive x-ray spectroscopy and ab initio molecular dynamics (MD) simulations. The doping of graphene on a highly boron-doped silicon substrate was achieved by an annealing at 400 K for about 3 h in an oven with air flow. With the same annealing, only the Raman features similar to that from the pristine graphene were observed in the freestanding graphene and the graphene on a typical Si/SiO wafer. Ab initio MD simulations were performed for defected graphene on boron-doped silicon substrate at several temperatures. All vacancy sites in the graphene are occupied either with B atoms or Si atoms resulting in the mixed boron-silicon doping of the graphene. The MD simulations validated the experimetal finding of graphene doped behavior observed by Raman spectrum. The electronic structure analysis indicated the p-type nature of doped graphene. The observed doping by the possible incorporation of heteroatoms into the graphene, simply only using 400 K annealing the boron-doped Si substrate, could provide a new approach to synthesize doped graphene in a more economic way.
在这项工作中，我们通过拉曼光谱、X 射线光电子能谱、能量色散 X 射线能谱和第一性原理分子动力学（MD）模拟，表明了基底诱导的杂原子掺杂石墨烯的情况。通过在有气流的烘箱中于 400 K 退火约 3 h，在高度掺硼的硅衬底上实现了石墨烯的掺杂。在独立的石墨烯和典型的 Si/SiO 晶片上的石墨烯中，经过相同的退火，仅观察到与原始石墨烯相似的拉曼特征。在硼掺杂硅衬底上的缺陷石墨烯上进行了几个温度的第一性原理 MD 模拟。石墨烯中的所有空位都被 B 原子或 Si 原子占据，从而导致石墨烯的混合硼硅掺杂。MD 模拟验证了拉曼光谱观察到的石墨烯掺杂行为的实验结果。电子结构分析表明掺杂石墨烯具有 p 型性质。通过可能将杂原子掺入石墨烯中，只需在 400 K 退火硼掺杂的 Si 衬底，就可以提供一种以更经济的方式合成掺杂石墨烯的新方法。
