Department of Chemistry, University of Illinois at Chicago, Chicago, IL 60607, USA.
Sci Rep. 2011;1:36. doi: 10.1038/srep00036. Epub 2011 Jul 13.
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified picture that permits us to analytically predict and systematically characterize metal-semiconductor transitions in nanocarbons with superlattices of nanopores of different sizes and types. These novel materials with highly tunable band structures have numerous potential applications in electronics, light detection, and molecular sensing.
我们使用大规模的从头算方法来描述周期性带有纳米孔的石墨烯、石墨烯纳米带和碳纳米管的电子结构。我们揭示了这些体系的共同特征，并提出了一个统一的图像，使我们能够分析预测和系统地描述具有不同尺寸和类型纳米孔超晶格的纳米碳中的金属-半导体转变。这些具有高度可调带结构的新型材料在电子学、光探测和分子传感等领域具有许多潜在的应用。
