Semiconducting Electronic Property of Graphene Adsorbed on (0001) Surfaces of SiO2
Semiconducting Electronic Property of Graphene Adsorbed on (0001) Surfaces of SiO2
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DOI：
10.1103/physrevlett.106.106801
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发表时间：
2011-03-07
影响因子：
8.6
通讯作者：
Okada, Susumu
中科院分区：
文献类型：
--
作者：
Cuong, Nguyen Thanh;Otani, Minoru;Okada, Susumu
用第一性原理总能量计算方法研究了石墨烯吸附在氧端的SiO_2(0001)表面和完全羟化的SiO_2(0001)表面上的能量和电子结构。我们发现石墨烯在O端和羟基化的SiO_2表面都有几个稳定的吸附位置。在最稳定的几何构型中，结合能为每碳原子15 meV，表明石墨烯与SiO_2(0001)表面之间的相互作用很弱。我们还发现，吸附在SiO_2上的石墨烯是一种半导体，与吸附排列无关，这是由于SiO_2衬底引起的现场能量的变化造成的。
First-principles total energy calculations are performed to investigate the energetics and electronic structures of graphene adsorbed on both an oxygen-terminated SiO2 (0001) surface and a fully hydroxylated SiO2 (0001) surface. We find that there are several stable adsorption sites for graphene on both O-terminated and hydroxylated SiO2 surfaces. The binding energy in the most stable geometry is found to be 15 meV per C atom, indicating a weak interaction between graphene and SiO2 (0001) surfaces. We also find that the graphene adsorbed on SiO2 is a semiconductor irrespective of the adsorption arrangement due to the variation of on-site energy induced by the SiO2 substrate.