First-principles studies of water adsorption on graphene: The role of the substrate

被引：284

作者：

Wehling, Tim O. ^{[1
]}

Lichtenstein, Alexander I. ^{[1
]}

Katsnelson, Mikhail I. ^{[2
]}

机构：

[1] Univ Hamburg, Inst Theoret Phys, D-20355 Hamburg, Germany

[2] Radboud Univ Nijmegen, Inst Mol & Mat, NL-6525 AJ Nijmegen, Netherlands

来源：

APPLIED PHYSICS LETTERS | 2008年 / 93卷 / 20期

关键词：

adsorption; carbon; density functional theory; doping; nanostructured materials; silicon compounds; water;

D O I：

10.1063/1.3033202

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We investigate the electronic properties of graphene upon water adsorption and study the influence of the SiO2 substrate in this context using density functional calculations. Perfect suspended graphene is rather insensitive to H2O adsorbates, as doping requires highly oriented H2O clusters. For graphene on a defective SiO2 substrate, we find a strongly different behavior: H2O adsorbates can shift the substrate's impurity bands and change their hybridization with the graphene bands. In this way, H2O can lead to doping of graphene for much lower adsorbate concentrations than for free hanged graphene. The effect depends strongly on the microscopic substrate properties.

引用

页数：3

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