Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory
复制标题
水对金属支撑石墨烯电子结构的影响：范德华密度泛函理论的见解
DOI：
10.1103/physrevb.85.085425
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发表时间：
2012-02-21
影响因子：
3.7
通讯作者：
Michaelides, Angelos
中科院分区：
文献类型：
--
作者：
Li, Xiao;Feng, Ji;Michaelides, Angelos
我们通过范德华密度泛函理论计算研究水和金属支撑的石墨烯之间的相互作用。我们的结果表明，在存在底层金属基材的情况下，水在石墨烯上的吸附能系统性增加。此外，我们发现石墨烯-金属接触的电子性质在水吸附时表现不同：在弱的物理石墨烯-金属接触的情况下，石墨烯的电荷载流子掺杂水平通过水调节，导致费米能级偏移约100 meV。在石墨烯-金属强化学接触的情况下，石墨烯的 pi 和 pi* 带几乎不受水吸附的干扰。这些结果说明了水、石墨烯和金属基底之间相互作用的相关性质，并表明石墨烯的电子结构和掺杂水平可以通过水沉积来调整。
We investigate the interaction between water and metal-supported graphene through van der Waals density functional theory calculations. Our results show a systematic increase in the adsorption energy of water on graphene in the presence of underlying metal substrates. In addition, we find that the electronic nature of the graphene-metal contacts behave differently upon water adsorption: In the case of a weak, physical graphene-metal contact, the charge carrier doping level of graphene is tuned by water, resulting in a Fermi level shift on the order of similar to 100 meV. In the case of a strong chemical graphene-metal contact, the pi and pi* bands of graphene are hardly perturbed by water adsorption. These results illustrate the correlated nature of the interactions between water, graphene, and metal substrates, and show that the electronic structure and the doping level of graphene can be tailored by water deposition.