Anisotropic Interlayer Force Field for Heterogeneous Interfaces of Graphene and h-BN with Transition Metal Dichalcogenides

IF 3.3 3区 化学 Q2 CHEMISTRY, PHYSICAL
Wenwu Jiang, Reut Sofer, Xiang Gao, Leeor Kronik, Oded Hod, Michael Urbakh, Wengen Ouyang
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引用次数: 0

Abstract

An anisotropic interlayer potential (ILP), designed to describe the interlayer interaction in graphene/MX2 and h-BN/MX2 (M = Mo, W; X = S, Se) heterostructures, is presented. The ILP is parametrized against density functional theory (DFT) calculations within the Perdew–Burke–Ernzerhof (PBE) generalized-gradient approximation, augmented by nonlocal many-body dispersive (MBD-NL) interactions. The parametrized force field demonstrates excellent agreement with the DFT reference data of binding energy curves and sliding energy surfaces across all heterostructures considered. The transferability of the developed ILP is demonstrated for the phenalenyl (C13H9)/MoS2 and B7N6H9/MoS2 interfaces, which are outside the training set. The force field is then used to study equilibrium interlayer distances, bulk moduli, and phonon spectra by means of molecular dynamics simulations.

Abstract Image

石墨烯和氢氮化硼与过渡金属二硫族化合物非均相界面的各向异性层间力场
本文介绍了一种各向异性层间势垒(ILP),旨在描述石墨烯/MX2 和 h-BN/MX2(M = Mo、W;X = S、Se)异质结构中的层间相互作用。根据 Perdew-Burke-Ernzerhof (PBE) 广义梯度近似的密度泛函理论 (DFT) 计算,并通过非局部多体色散 (MBD-NL) 相互作用对 ILP 进行了参数化。参数化力场与所考虑的所有异质结构的结合能曲线和滑动能面的 DFT 参考数据非常吻合。对于训练集之外的苯亚甲基 (C13H9)/MoS2 和 B7N6H9/MoS2 界面,所开发的 ILP 的可转移性得到了证明。然后通过分子动力学模拟,使用该力场研究了平衡层间距、体模量和声子光谱。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
The Journal of Physical Chemistry C
The Journal of Physical Chemistry C 化学-材料科学:综合
CiteScore
6.50
自引率
8.10%
发文量
2047
审稿时长
1.8 months
期刊介绍: The Journal of Physical Chemistry A/B/C is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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