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Structural analysis, electronic properties, and band gaps of a graphene nanoribbon: A new 2D materials

机译：石墨烯纳米带的结构分析，电子性能和带隙：一种新的二维材料

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摘要

Graphene nanoribbon (GNR), a new 2D carbon nanomaterial, has some unique features and special properties that offer a great potential for interconnect, nanoelectronic devices, optoelectronics, and nanophotonics. This paper reports the structural analysis, electronic properties, and band gaps of a GNR considering different chirality combinations obtained using the pzorbital tight binding model. In structural analysis, the analytical expressions for GNRs have been developed and verified using the simulation for the first time. It has been found that the total number of unit cells and carbon atoms within an overall unit cell and molecular structure of a GNR have been changed with the change in their chirality values which are similar to the values calculated using the developed analytical expressions thus validating both the simulation as well as analytical results. Further, the electronic band structures at different chirality values have been shown for the identification of metallic and semiconductor properties of a GNR. It has been concluded that all zigzag edge GNRs are metallic with very small band gaps range whereas all armchair GNRs show both the metallic and semiconductor nature with very small and high band gaps range. Again, the total number of subbands in each electronic band structure is equal to the total number of carbon atoms present in overall unit cell of the corresponding GNR. The semiconductors GNRs can be used as a channel material in field effect transistor suitable for advanced CMOS technology whereas the metallic GNRs could be used for interconnect.
机译：石墨烯纳米带（GNR）是一种新型的2D碳纳米材料，具有一些独特的功能和特殊性能，为互连，纳米电子器件，光电和纳米光子学提供了巨大的潜力。考虑到使用手性紧密结合模型获得的不同手性组合，本文报道了GNR的结构分析，电子性质和带隙。在结构分析中，GNR的解析表达式已首次开发并使用模拟进行了验证。已经发现，GNR的整体晶胞和分子结构中的晶胞总数和碳原子总数随着其手性值的变化而改变，该手性值与使用发达的解析表达式计算的值相似，从而验证了两者模拟以及分析结果。此外，已经示出了在不同手性值的电子带结构，用于鉴定GNR的金属和半导体特性。已经得出结论，所有之字形边缘的GNR都是带隙很小的金属，而所有的扶手椅型GNR都显示出金属和半导体的性质，带隙很小而且很大。同样，每个电子能带结构中的子带总数等于相应GNR整体单元中存在的碳原子总数。半导体GNR可以用作适合先进CMOS技术的场效应晶体管中的沟道材料，而金属GNR可以用作互连。

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