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Tuning the electronic structure and transport properties of graphene by noncovalent functionalization: effects of organic donor, acceptor and metal atoms

机译：通过非共价官能化调节石墨烯的电子结构和传输性质：有机供体，受体和金属原子的作用

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摘要

Using density functional theory and nonequilibrium Green's function (NEGF) formalism, we have theoretically investigated the binding of organic donor, acceptor and metal atoms on graphene sheets, and revealed the effects of the different noncovalent functionalizations on the electronic structure and transport properties of graphene. The adsorptions of 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ) and tetrathiafulvalene (TTF) induce hybridization between the molecular levels and the graphene valence bands, and transform the zero-gap semiconducting graphene into a metallic graphene. However, the current versus voltage (I-V) simulation indicates that the noncovalent modifications by organic molecules are not sufficient to significantly alter the transport property of the graphene for sensing applications. We found that the molecule/graphene interaction could be dramatically enhanced by introducing metal atoms to construct molecule/metal/graphene sandwich structures. A chemical sensor based on iron modified graphene shows a sensitivity two orders of magnitude higher than that of pristine graphene. The results of this work could help to design novel graphene-based sensing or switching devices.
机译：使用密度泛函理论和非平衡格林函数（NEGF）形式主义，我们从理论上研究了有机供体，受体和金属原子在石墨烯片材上的结合，并揭示了不同非共价官能团对石墨烯电子结构和传输性质的影响。 2,3-二氯-5,6-二氰基-1,4-苯醌（DDQ）和四硫富瓦烯（TTF）的吸附诱导了分子水平和石墨烯价带之间的杂交，并将零间隙半导体石墨烯转变为α金属石墨烯。然而，电流与电压（I-V）的模拟表明，有机分子的非共价修饰不足以显着改变石墨烯在传感应用中的传输性能。我们发现，通过引入金属原子来构建分子/金属/石墨烯夹心结构，可以大大增强分子/石墨烯的相互作用。基于铁改性石墨烯的化学传感器的灵敏度比原始石墨烯高两个数量级。这项工作的结果可能有助于设计新颖的基于石墨烯的传感或开关器件。

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