分子动力学模拟石墨烯与氢氮化硼基底之间纳米空间中水的介电性能

IF 1.5 4区 物理与天体物理 Q3 PHYSICS, APPLIED
Yusei Kioka, Yuki Maekawa, Takahiro Yamamoto
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引用次数: 0

摘要

我们利用分子动力学模拟从理论上研究了侵入石墨烯和六方氮化硼(h-BN)基底之间的封闭水的介电响应。厚度为 1 nm 的封闭水的介电常数仅为 εr ∼ 2,远小于体水的介电常数(εrbulk=72.89)。随着厚度 h 的增加,εr 也开始增加,当 h 超过几个纳米时,εr 开始接近于 εrbulk。旋转自相关函数的结果表明,由于水在石墨烯和 h-BN 衬底表面上的旋转自由度有限,因此约束水的介电常数很小。此外,h < 100 nm 的封闭水饱和电场远高于 h-BN 衬底的击穿电场(0.7 V/nm)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Molecular dynamics simulation on the dielectric properties of water confined in a nanospace between graphene and a h-BN substrate
Using a molecular dynamics simulation, we theoretically investigate the dielectric response of confined water intruded between graphene and a hexagonal boron nitride (h-BN) substrate. The dielectric constant of confined water with a thickness of 1 nm is only ε r ∼ 2, which is much smaller than that of bulk water ( εrbulk=72.89 ). As the thickness h increases, ε r begins to increase as well when h exceeds a few nanometers and then approaches εrbulk . The results of rotational autocorrelation functions suggest that the dielectric constant of the confined water is small because of the limited rotational degrees of freedom of the water on the graphene and h-BN substrate surfaces. In addition, the saturation electric field of the confined water with h < 100 nm is much higher than the breakdown electric field of the h-BN substrate (0.7 V/nm).
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来源期刊
Japanese Journal of Applied Physics
Japanese Journal of Applied Physics 物理-物理:应用
CiteScore
3.00
自引率
26.70%
发文量
818
审稿时长
3.5 months
期刊介绍: The Japanese Journal of Applied Physics (JJAP) is an international journal for the advancement and dissemination of knowledge in all fields of applied physics. JJAP is a sister journal of the Applied Physics Express (APEX) and is published by IOP Publishing Ltd on behalf of the Japan Society of Applied Physics (JSAP). JJAP publishes articles that significantly contribute to the advancements in the applications of physical principles as well as in the understanding of physics in view of particular applications in mind. Subjects covered by JJAP include the following fields: • Semiconductors, dielectrics, and organic materials • Photonics, quantum electronics, optics, and spectroscopy • Spintronics, superconductivity, and strongly correlated materials • Device physics including quantum information processing • Physics-based circuits and systems • Nanoscale science and technology • Crystal growth, surfaces, interfaces, thin films, and bulk materials • Plasmas, applied atomic and molecular physics, and applied nuclear physics • Device processing, fabrication and measurement technologies, and instrumentation • Cross-disciplinary areas such as bioelectronics/photonics, biosensing, environmental/energy technologies, and MEMS
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