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Nanomaterials
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Structural Modeling and Theoretical Study of Low-Dimensional Materials
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Structural Modeling and Theoretical Study of Low-Dimensional Materials

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

Deadline for manuscript submissions: 20 January 2025 | Viewed by 2136

Special Issue Editors

Prof. Dr. Xiao-Chun Wang

E-Mail Website
Guest Editor
1. School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252000, China
2. Institute of Atomic and Molecular Physics, Jilin University, Changchun, China
Interests: nano material; new energy material; piezoelectric materials
Prof. Dr. Xilian Jin

E-Mail Website
Guest Editor
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, China
Interests: high pressure physics; metal-insulator transition; superconductivity

Special Issue Information

Dear Colleagues,

Recently, low-dimensional materials have been increasingly used in various applied fields (medical care, environment, new energy, etc.) due to their ultra-thin (fine) characteristics and excellent properties.

The Special Issue entitled "Structural Modeling and Theoretical Study of Low-Dimensional Materials” is centered on the research fields of materials, physics, chemistry, etc. The main topics found in this Issue are either aimed at predicting the existence and properties of advanced low-dimensional materials, or to verify the properties of the prepared low-dimensional materials via thorough analyses. These can help deepen our understanding of the internal physical mechanism of low-dimensional materials in order to improve and expand their practical applications.

At present, cutting-edge research on low-dimensional materials include topics on room-temperature superconductivity, topological insulators, ferroelectricity, catalysts, and so on. The study and progress of these topics will result in outstanding contributions to new energy and significantly aid in the sustainable development of human society.

We welcome researchers to submit their relevant research papers to this Special Issue. Researchers are encouraged to use theoretical study methods such as first-principle calculations. We look forward to your submission.

Sincerely,

Prof. Dr. Xiao-Chun Wang
Prof. Dr. Xilian Jin
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

  • low-dimensional materials
  • nanomaterials
  • theoretical study
  • first-principle calculation
  • condensed matter physics
  • electronic structure
  • energy storage and conversion

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Published Papers (3 papers)

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Research

12 pages, 5339 KiB  
Article
Enhance the Surface Insulation Properties of EP Materials via Plasma and Fluorine-Containing Coupling Agent Co-Fluorinated Graphene
by Manling Dong, Zhifei Yang, Guowei Xia, Jiatao Zhang, Zhenyu Zhan, Weifeng Xin, Qilin Wang, Bobin Xu, Yujin Zhang and Jun Xie
Nanomaterials 2024, 14(24), 2009; https://doi.org/10.3390/nano14242009 - 14 Dec 2024
Viewed by 291
Abstract
Epoxy resin (EP) is an outstanding polymer material known for its low cost, ease of preparation, excellent electrical insulation properties, mechanical strength, and chemical stability. It is widely used in high- and ultra-high-voltage power transmission and transformation equipment. However, as voltage levels continue [...] Read more.
Epoxy resin (EP) is an outstanding polymer material known for its low cost, ease of preparation, excellent electrical insulation properties, mechanical strength, and chemical stability. It is widely used in high- and ultra-high-voltage power transmission and transformation equipment. However, as voltage levels continue to increase, EP materials are gradually failing to meet the performance demands of operational environments. Thus, the development of high-performance epoxy resin materials has become crucial. In this study, a combined treatment using plasma and a fluorine-containing coupling agent was employed to fluorinate graphene nanosheets (GNSs), resulting in DFGNSs. Different concentrations of GNSs/DFGNS-modified EP composites were prepared, and their effects on enhancing the surface insulation properties were studied. Tests on surface flashover voltage, surface charge dissipation, trap distribution, and surface resistivity demonstrated that both GNSs and DFGNSs significantly improve the insulation properties of EP materials. Optimal improvement was achieved with a DFGNS content of 0.2 wt%, where the flashover voltage increased by 16.23%. Full article
(This article belongs to the Special Issue Structural Modeling and Theoretical Study of Low-Dimensional Materials)
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11 pages, 2323 KiB  
Article
Investigation of Buckling Behaviors in Carbon Nanorings Using the Chebyshev–Ritz Method
by Xiaobo Wang, Guowen Kuang, Hongmei Tian, Zhibin Shao, Ning Dong, Tao Lin and Li Huang
Nanomaterials 2024, 14(23), 1868; https://doi.org/10.3390/nano14231868 - 21 Nov 2024
Viewed by 567
Abstract
Carbon nanorings (CNRs) serve as an ideal quantum system for novel electronic and magnetic properties. Although extensive theoretical studies utilizing molecular dynamics (MD) simulations have investigated the formation and structural characteristics of CNRs, systematically analyzing their properties across various toric sizes remains challenging [...] Read more.
Carbon nanorings (CNRs) serve as an ideal quantum system for novel electronic and magnetic properties. Although extensive theoretical studies utilizing molecular dynamics (MD) simulations have investigated the formation and structural characteristics of CNRs, systematically analyzing their properties across various toric sizes remains challenging due to the inherent complexity of this system. In this study, we introduce a novel finite element method, the Chebyshev–Ritz method, as an alternative approach to investigating the structural properties of CNRs. Previous MD simulations demonstrated that stable CNRs adopt a regular buckled shape at specific toric sizes. By meticulously selecting mechanical parameters, we observe that the critical deformation of a CNR with 50 repeated units, as determined by the Chebyshev–Ritz method, aligns with an MD simulation presenting a buckling number of 14. Additionally, the implementation of the Chebyshev–Ritz method with a constant mechanical parameter for 50 repeated units reveals a structural transition at varying toric sizes, leading to the stabilization of buckling numbers 13, 14, and 15. This structural transition across different buckling modes has also been corroborated by MD simulations. Our approach offers a reliable and accurate means of examining the structural properties of large-scale nanomaterials and paves the way for further exploration in nanoscale mechanics. Full article
(This article belongs to the Special Issue Structural Modeling and Theoretical Study of Low-Dimensional Materials)
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12 pages, 5082 KiB  
Article
Excellent Hole Mobility and Out–of–Plane Piezoelectricity in X–Penta–Graphene (X = Si or Ge) with Poisson’s Ratio Inversion
by Sitong Liu, Xiao Shang, Xizhe Liu, Xiaochun Wang, Fuchun Liu and Jun Zhang
Nanomaterials 2024, 14(16), 1358; https://doi.org/10.3390/nano14161358 - 17 Aug 2024
Viewed by 752
Abstract
Recently, the application of two–dimensional (2D) piezoelectric materials has been seriously hindered because most of them possess only in–plane piezoelectricity but lack out–of–plane piezoelectricity. In this work, using first–principles calculation, by atomic substitution of penta–graphene (PG) with tiny out–of–plane piezoelectricity, we design and [...] Read more.
Recently, the application of two–dimensional (2D) piezoelectric materials has been seriously hindered because most of them possess only in–plane piezoelectricity but lack out–of–plane piezoelectricity. In this work, using first–principles calculation, by atomic substitution of penta–graphene (PG) with tiny out–of–plane piezoelectricity, we design and predict stable 2D X–PG (X = Si or Ge) semiconductors with excellent in–plane and out–of–plane piezoelectricity and extremely high in–plane hole mobility. Among them, Ge–PG exhibits better performance in all aspects with an in–plane strain piezoelectric coefficient d11 = 8.43 pm/V, an out–of–plane strain piezoelectric coefficient d33 = −3.63 pm/V, and in–plane hole mobility μh = 57.33 × 103 cm2 V−1 s−1. By doping Si and Ge atoms, the negative Poisson’s ratio of PG approaches zero and reaches a positive value, which is due to the gradual weakening of the structure’s mechanical strength. The bandgaps of Si–PG (0.78 eV) and Ge–PG (0.89 eV) are much smaller than that of PG (2.20 eV), by 2.82 and 2.47 times, respectively. This indicates that the substitution of X atoms can regulate the bandgap of PG. Importantly, the physical mechanism of the out–of–plane piezoelectricity of these monolayers is revealed. The super–dipole–moment effect proposed in the previous work is proved to exist in PG and X–PG, i.e., it is proved that their out–of–plane piezoelectric stress coefficient e33 increases with the super–dipole–moment. The e33–induced polarization direction is also consistent with the super–dipole–moment direction. X–PG is predicted to have prominent potential for nanodevices applied as electromechanical coupling systems: wearable, ultra–thin devices; high–speed electronic transmission devices; and so on. Full article
(This article belongs to the Special Issue Structural Modeling and Theoretical Study of Low-Dimensional Materials)
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