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The role of polarization effect on the hydrophobicity of graphene and graphene-based devices: Theoretical and computational studies
Computational Materials Science ( IF 3.3 ) Pub Date : 2021-08-20 , DOI: 10.1016/j.commatsci.2021.110781
Beheshteh Sohrabi 1 , Reza Jafari 1 , Atiye Seidi 1
Affiliation  

The wettability of graphene and graphene-based devices are the main topics discussed in many literatures which have recently been published. The polar nature of water molecules leads us to focus more on this question that how much polarization influences on the interactions between a water droplet and graphene. However, owing to the challenges which maybe occurred following the consideration of the polarization effect, most researchers have ignored it. We have answered the mentioned question by developing a theory that reveals polarization has an essential role and should not be neglected. Notably, limitation of the atomic thickness and 2D structure of graphene lead us to use suitable substrates such as metal, in graphene-based devices. Although the type of substrates may change graphene electric behavior, some metals such as Cu, Ag and, Au due to higher equilibrium distance from the graphene layer and weaker adsorption energy do not change the intrinsic electronic property of graphene. Interestingly, our developed theory also predicts the water contact angles on these substrates and despite the heavy calculations, the obtained results are close to the experimental data. Additionally, we have extended this theory to multi-layer graphene to investigate how increasing the number of layers changes the wettability.



中文翻译:

极化效应对石墨烯和基于石墨烯的器件疏水性的作用:理论和计算研究

石墨烯和基于石墨烯的器件的润湿性是最近发表的许多文献中讨论的主要话题。水分子的极性使我们更加关注这个问题,即极化对水滴和石墨烯之间的相互作用有多大影响。然而,由于考虑极化效应后可能出现的挑战,大多数研究人员都忽略了它。我们已经通过发展一种理论来回答上述问题,该理论揭示了极化具有重要作用且不应被忽视。值得注意的是,石墨烯的原子厚度和 2D 结构的限制导致我们在基于石墨烯的设备中使用合适的基板,例如金属。虽然基材的类型可能会改变石墨烯的电学行为,但一些金属,如 Cu、Ag 和,由于与石墨烯层的较高平衡距离和较弱的吸附能,Au 不会改变石墨烯的固有电子特性。有趣的是,我们开发的理论还预测了这些基材上的水接触角,尽管进行了大量计算,但获得的结果与实验数据接近。此外,我们已将此理论扩展到多层石墨烯,以研究增加层数如何改变润湿性。

更新日期:2021-08-20
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