Journal
ACS NANO
Volume 9, Issue 8, Pages 8562-8568Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsnano.5b03722
Keywords
graphene; silicon; band gap; graphene-Si interaction
Categories
Funding
- National Basic Research Program of China (973 Program) [2012CB932400]
- National Natural Science Foundation of China [91233115, 21273158, 91227201]
- Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD)
- Fund for Innovative Research Teams of Jiangsu Higher Education Institutions
- Jiangsu Key Laboratory for Carbon-Based Functional Materials and Devices
- Collaborative Innovation Center of Suzhou Nano Science and Technology
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Graphene is a semimetal with zero band gap, which makes it impossible to turn electric conduction off below a certain limit. Transformation of graphene into a semiconductor has attracted wide attention. Owing to compatibility with Si technology, graphene adsorbed on a Si substrate is particularly attractive for future applications. However, to date there is little theoretical work on band gap engineering in graphene and its integration with Si technology. Employing first-principles calculations, we study the electronic properties of monolayer and bilayer graphene adsorbed on clean and hydrogen (H)-passivated Si (111)/Si (100) surfaces. Our calculation shows that the interaction between monolayer graphene and a H-passivated Si surface is weak, with the band gap remaining negligible. For bilayer graphene adsorbed onto a H-passivated Si surface, the band gap opens up to 108 meV owing to asymmetry introduction. In contrast, the interaction between graphene and a clean Si surface is strong, leading to formation of chemical bonds and a large band gap of 272 meV. Our results provide guidance for device designs based on integrating graphene with Si technology.
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