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Nanomaterials
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Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation
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Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: closed (28 November 2022) | Viewed by 11548

Special Issue Editors

Prof. Dr. Gang Zhang

E-Mail Website
Guest Editor
ASTAR, Institute of High Performance Computing (IHPC), Singapore 138632, Singapore
Interests: computational material science; thermal conduction; condensed matter physics
Special Issues, Collections and Topics in MDPI journals
Dr. Kai Ren

E-Mail Website
Guest Editor
School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 210037, China
Interests: 2D materials; vdW heterostructure; photocatalyst; heat transport
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Bin Ding

E-Mail Website
Guest Editor
Institute of Solid Mechanics, School of Aeronautic Science and Engineering, Beihang University, Beijing 100191, China
Interests: two-dimensional nanostructures; energy storage materials; solid mechanics; fracture mechanics

Special Issue Information

Dear Colleagues,

Nanomaterials is planning a Special Issue on ‘Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation’, for which I will serve as an invited Guest Editor. As you have recently published excellent work on this topic, I would like to invite you to contribute a review or original research article to this Special Issue. The planned deadline for submission is 25 April 2022.

In recent years, scientists and engineers from different fields have drawn particular attention to the exploration of the mechanical and dynamic properties of 2D materials and devices. In practical application, the dynamics and mechanics of 2D materials have a significant impact on the performance of related devices, including thermoelectrics, rechargeable batteries, optoelectronic devices, and field-effect transistors. This Special Issue aims to summarize the present state of the art in this field, to inspire the research interests and trends, and to shed light on novel applications in the future.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but are not limited to) the following: mechanical properties of two-dimensional materials; dynamics of two-dimensional materials; lattice dynamics; thermal conduction; and theory and simulation. If you feel that you and/or your colleagues can contribute such an article, please let me know and provide your suggested title.

Your manuscript will be peer-reviewed under standard practice and quality standards of Nanomaterials, and must meet those standards in order to be accepted. We hope that you will be able to accept this invitation. If you have any questions, please do not hesitate to contact me.

I look forward to hearing from you, and hope that I can welcome you as an author.

Prof. Dr. Gang Zhang
Prof. Dr. Kai Ren
Prof. Dr. Bin Ding
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

 

Keywords

  • two-dimensional materials
  • mechanics
  • dynamics
  • lattice dynamics
  • thermal conduction
  • theory and simulation

Published Papers (7 papers)

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Editorial

Jump to: Research

2 pages, 171 KiB  
Editorial
Editorial for Special Issue “Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation”
by Kai Ren, Bin Ding and Gang Zhang
Nanomaterials 2023, 13(3), 400; https://doi.org/10.3390/nano13030400 - 18 Jan 2023
Cited by 1 | Viewed by 728
Abstract
Two-dimensional (2D) materials have completely different thermal transport characteristics from bulk materials [...] Full article
(This article belongs to the Special Issue Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation)

Research

Jump to: Editorial

12 pages, 1638 KiB  
Article
Skyrmion Dynamics in a Double-Disk Geometry under an Electric Current: Part Two
by Sebastián Castillo-Sepúlveda, Javier A. Vélez, Rosa M. Corona, Vagson L. Carvalho-Santos, David Laroze and Dora Altbir
Nanomaterials 2022, 12(21), 3793; https://0-doi-org.brum.beds.ac.uk/10.3390/nano12213793 - 27 Oct 2022
Cited by 1 | Viewed by 1134
Abstract
Using numerical simulations, we studied the dynamics of two skyrmions nucleated in a double-disk structure. Depending on the geometry and the electric current, different regimes for the dynamical behavior of the skyrmions were obtained. Our results evidence that there are four main dynamic [...] Read more.
Using numerical simulations, we studied the dynamics of two skyrmions nucleated in a double-disk structure. Depending on the geometry and the electric current, different regimes for the dynamical behavior of the skyrmions were obtained. Our results evidence that there are four main dynamic regimes depending on the geometry and current: stagnation points, oscillatory motion, and two types of skyrmion annihilation: partial and total. Our findings are explained as a result of the different forces that skyrmions are subject to and are shown in a state diagram of the dynamical states that allow an adequate understanding of the associate phenomena. Full article
(This article belongs to the Special Issue Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation)
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18 pages, 1561 KiB  
Article
Dynamical Behavior of Two Interacting Double Quantum Dots in 2D Materials for Feasibility of Controlled-NOT Operation
by Aniwat Kesorn, Rutchapon Hunkao, Kritsanu Tivakornsasithorn, Asawin Sinsarp, Worasak Sukkabot and Sujin Suwanna
Nanomaterials 2022, 12(20), 3599; https://0-doi-org.brum.beds.ac.uk/10.3390/nano12203599 - 13 Oct 2022
Cited by 1 | Viewed by 1990
Abstract
Two interacting double quantum dots (DQDs) can be suitable candidates for operation in the applications of quantum information processing and computation. In this work, DQDs are modeled by the heterostructure of two-dimensional (2D) MoS2 having 1T-phase embedded in 2H-phase with the aim [...] Read more.
Two interacting double quantum dots (DQDs) can be suitable candidates for operation in the applications of quantum information processing and computation. In this work, DQDs are modeled by the heterostructure of two-dimensional (2D) MoS2 having 1T-phase embedded in 2H-phase with the aim to investigate the feasibility of controlled-NOT (CNOT) gate operation with the Coulomb interaction. The Hamiltonian of the system is constructed by two models, namely the 2D electronic potential model and the 4×4 matrix model whose matrix elements are computed from the approximated two-level systems interaction. The dynamics of states are carried out by the Crank–Nicolson method in the potential model and by the fourth order Runge–Kutta method in the matrix model. Model parameters are analyzed to optimize the CNOT operation feasibility and fidelity, and investigate the behaviors of DQDs in different regimes. Results from both models are in excellent agreement, indicating that the constructed matrix model can be used to simulate dynamical behaviors of two interacting DQDs with lower computational resources. For CNOT operation, the two DQD systems with the Coulomb interaction are feasible, though optimization of engineering parameters is needed to achieve optimal fidelity. Full article
(This article belongs to the Special Issue Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation)
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10 pages, 1283 KiB  
Article
Skyrmion Dynamics in a Double-Disk Geometry under an Electric Current
by Sebastián Castillo-Sepúlveda, Javier A. Vélez, Rosa M. Corona, Vagson L. Carvalho-Santos, David Laroze and Dora Altbir
Nanomaterials 2022, 12(18), 3086; https://0-doi-org.brum.beds.ac.uk/10.3390/nano12183086 - 06 Sep 2022
Cited by 3 | Viewed by 1324
Abstract
In this work, we present an analysis of skyrmion dynamics considering Dzyaloshinskii–Moriya interactions in an STNO device with a double-disk geometry. Three regimes were observed as a function of geometric parameters and the electric current density: (i) the skyrmion is annihilating at the [...] Read more.
In this work, we present an analysis of skyrmion dynamics considering Dzyaloshinskii–Moriya interactions in an STNO device with a double-disk geometry. Three regimes were observed as a function of geometric parameters and the electric current density: (i) the skyrmion is annihilating at the system’s border; (ii) the skyrmion moves in a non-circular trajectory alternating its position between the two disks, and (iii) the skyrmion only rotates inside a one-disk subsystem. For the annihilation state, we found that the transient time decays within a stretched exponential law as a function of the electric current. Our results show a 2D state diagram that can guide new experimental work in order to obtain these specific behaviors for new applications based on skyrmion dynamics. Full article
(This article belongs to the Special Issue Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation)
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6 pages, 1013 KiB  
Article
The Theory of Surface-Enhanced Raman Spectroscopy on Organic Semiconductors: Graphene
by John R. Lombardi
Nanomaterials 2022, 12(16), 2737; https://0-doi-org.brum.beds.ac.uk/10.3390/nano12162737 - 09 Aug 2022
Cited by 2 | Viewed by 1444
Abstract
Drawing on a theoretical expression previously derived for general semiconductor substrates, we examine the surface-enhancement of the Raman signal (SERS) when the substrate is chosen to be monolayer graphene. The underlying theory involves vibronic coupling, originally proposed by Herzberg and Teller. Vibronic coupling [...] Read more.
Drawing on a theoretical expression previously derived for general semiconductor substrates, we examine the surface-enhancement of the Raman signal (SERS) when the substrate is chosen to be monolayer graphene. The underlying theory involves vibronic coupling, originally proposed by Herzberg and Teller. Vibronic coupling of the allowed molecular transitions with the charge-transfer transitions between the molecule and the substrate has been shown to be responsible for the SERS enhancement in semiconductor substrates. We then examine such an expression for the Raman enhancement in monolayer graphene, which is dependent on the square of the derivative of the density of states of the graphene. On integration, we find that the discontinuity of the density-of-states function leads to a singularity in the SERS intensity. Knowledge of the location of this resonance allows us to maximize the Raman intensity by careful alignment of the doping level of the graphene substrate with the charge-transfer transition. Full article
(This article belongs to the Special Issue Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation)
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10 pages, 3754 KiB  
Article
Effect of Vacancy Defects on the Vibration Frequency of Graphene Nanoribbons
by Hong Guo and Jing Wang
Nanomaterials 2022, 12(5), 764; https://0-doi-org.brum.beds.ac.uk/10.3390/nano12050764 - 24 Feb 2022
Cited by 9 | Viewed by 1491
Abstract
Graphene is a type of two-dimensional material with special properties and complex mechanical behavior. In the process of growth or processing, graphene inevitably has various defects, which greatly influence the mechanical properties of graphene. In this paper, the mechanical properties of ideal monolayer [...] Read more.
Graphene is a type of two-dimensional material with special properties and complex mechanical behavior. In the process of growth or processing, graphene inevitably has various defects, which greatly influence the mechanical properties of graphene. In this paper, the mechanical properties of ideal monolayer graphene nanoribbons and monolayer graphene nanoribbons with vacancy defects were simulated using the molecular dynamics method. The effect of different defect concentrations and defect positions on the vibration frequency of nanoribbons was investigated, respectively. The results show that the vacancy defect decreases the vibration frequency of the graphene nanoribbon. The vacancy concentration and vacancy position have a certain effect on the vibration frequency of graphene nanoribbons. The vibration frequency not only decreases significantly with the increase of nanoribbon length but also with the increase of vacancy concentration. As the vacancy concentration is constant, the vacancy position has a certain effect on the vibration frequency of graphene nanoribbons. For nanoribbons with similar dispersed vacancy, the trend of vibration frequency variation is similar. Full article
(This article belongs to the Special Issue Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation)
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10 pages, 22672 KiB  
Article
The Thermal Stability of Janus Monolayers SnXY (X, Y = O, S, Se): Ab-Initio Molecular Dynamics and Beyond
by Yufeng Luo, Shihao Han, Rui Hu, Hongmei Yuan, Wenyan Jiao and Huijun Liu
Nanomaterials 2022, 12(1), 101; https://0-doi-org.brum.beds.ac.uk/10.3390/nano12010101 - 29 Dec 2021
Cited by 4 | Viewed by 2008
Abstract
In recent years, the Janus monolayers have attracted tremendous attention due to their unique asymmetric structures and intriguing physical properties. However, the thermal stability of such two-dimensional systems is less known. Using the Janus monolayers SnXY (X, Y = O, S, Se) as [...] Read more.
In recent years, the Janus monolayers have attracted tremendous attention due to their unique asymmetric structures and intriguing physical properties. However, the thermal stability of such two-dimensional systems is less known. Using the Janus monolayers SnXY (X, Y = O, S, Se) as a prototypical class of examples, we investigate their structure evolutions by performing ab-initio molecular dynamics (AIMD) simulations at a series of temperatures. It is found that the system with higher thermal stability exhibits a smaller difference in the bond length of Sn–X and Sn–Y, which is consistent with the orders obtained by comparing their electron localization functions (ELFs) and atomic displacement parameters (ADPs). In principle, the different thermal stability of these Janus structures is governed by their distinct anharmonicity. On top of these results, we propose a simple rule to quickly predict the maximum temperature up to which the Janus monolayer can stably exist, where the only input is the ADP calculated by the second-order interatomic force constants rather than time-consuming AIMD simulations at various temperatures. Furthermore, our rule can be generalized to predict the thermal stability of other Janus monolayers and similar structures. Full article
(This article belongs to the Special Issue Dynamics and Mechanics in Two-Dimensional Nanostructures: Simulation and Computation)
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