Trends in the Change in Graphene Conductivity upon Gas Adsorption: The Relevance of Orbital Distortion,The Journal of Physical Chemistry Letters

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Trends in the Change in Graphene Conductivity upon Gas Adsorption: The Relevance of Orbital Distortion
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-03-24 , DOI: 10.1021/acs.jpclett.0c00379
Alberto Ambrosetti _{1,

2} , Pier Luigi Silvestrelli _{1,

2}

Affiliation

The experimental ability to alter graphene (G) conductivity by adsorption of a single gas molecule is promoting the development of ultra-high-sensitivity gas detectors and could ultimately provide a novel playground for future nanoelectronics devices. At present, the underpinning effect is broadly attributed to a variation of G carrier concentration, caused by an adsorption-induced Fermi-level shift. By means of first-principle Kubo–Greenwood calculations, here we demonstrate that adsorbate-induced orbital distortion could also lead to small but finite G conductivity changes, even in the absence of Fermi-level shifts. This mechanism enables a sound physical interpretation of the observed variable sensitivity of G devices to different chemical moieties, and it can be strongly enhanced by using a suitable Ni substrate, thereby opening new pathways for the optimal design of operational nanoscale detectors.

中文翻译：

气体吸附后石墨烯电导率变化的趋势：轨道畸变的相关性

通过吸附单个气体分子来改变石墨烯（G）电导率的实验能力正在促进超高灵敏度气体检测器的发展，并最终为未来的纳米电子设备提供了一个新的场所。目前，支撑作用广泛地归因于由吸附诱导的费米能级位移引起的G载流子浓度的变化。通过久保-格林伍德的第一性原理计算，这里我们证明了即使没有费米能级位移，被吸附物引起的轨道畸变也可能导致微小但有限的G电导率变化。这种机制可以对观察到的G器件对不同化学部分的可变敏感性进行合理的物理解释，并且可以通过使用合适的Ni衬底来大大增强这种机制，

更新日期：2020-03-24

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