We perform a first-principles calculation based on density functional theory to investigate the interface between single layer graphene and metal oxides. Our study reveals that the monolayer graphene becomes semiconducting by single crystal SiO2 and Al2O3 contact, with energy gaps to ~0.9 and ~1.8 eV, respectively. We find the gap originates from the breakage of π bond integrity, whose extent is related to the interface atom configuration. We believe that our results highlight a promising direction for the feasibility to apply large scale graphene layers as building blocks in future electronics devices.
We perform a first-principles calculation based on density functional theory to investigate the interface between single layer graphene and metal oxides. Our study reveals that the monolayer graphene becomes semiconducting by single crystal SiO2 and Al2O3 contact, with energy gaps to ~0.9 and ~1.8 eV, respectively. We find the gap originates from the breakage of π bond integrity, whose extent is related to the interface atom configuration. We believe that our results highlight a promising direction for the feasibility to apply large scale graphene layers as building blocks in future electronics devices.
(Surface states, band structure, electron density of states)
引用本文:
LIU Han;SUN Qing-Qing;CHEN Lin;XU Yan;DING Shi-Jin;ZHANG Wei;ZHANG Shi-Li. Band Structures of Metal-Oxide Capped Graphene: A First Principles Study[J]. 中国物理快报, 2010, 27(7): 77201-077201.
LIU Han, SUN Qing-Qing, CHEN Lin, XU Yan, DING Shi-Jin, ZHANG Wei, ZHANG Shi-Li. Band Structures of Metal-Oxide Capped Graphene: A First Principles Study. Chin. Phys. Lett., 2010, 27(7): 77201-077201.
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2010, Vol. 27 
