Structural Modeling and Theoretical Study of Low-Dimensional Materials (Second Edition)

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

Deadline for manuscript submissions: 10 April 2026 | Viewed by 626

Special Issue Editors


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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 130012, China
Interests: nano material; new energy material; piezoelectric materials
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Guest Editor
State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China
Interests: high pressure physics; metal-insulator transition; superconductivity
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The present Special Issue is a continuation of the previous successful Special Issue, titled “Structural Modeling and Theoretical Study of Low-Dimensional Materials” (https://www.mdpi.com/journal/nanomaterials/special_issues/VVYCJ2HLAO), hosted by this editor.

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.

This Special Issue, entitled "Structural Modeling and Theoretical Study of Low-Dimensional Materials (Second Edition)” is centered on the research fields of materials, physics, and chemistry. 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 includes topics on room-temperature superconductivity, topological insulators, ferroelectricity, catalysts, and so on. The study of and progress in these topics will result in outstanding contributions to new energy and aid in the sustainable development of human society.

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

Sincerely,

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

Manuscript Submission Information

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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 (1 paper)

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Research

17 pages, 17747 KB  
Article
Phase-Field Crystal Method for Bilayer Graphene
by Heting Qiao and Kai Liu
Nanomaterials 2025, 15(22), 1699; https://doi.org/10.3390/nano15221699 - 10 Nov 2025
Viewed by 512
Abstract
Bilayer graphene has been a subject of intense study in recent years. Its most common structure is AB (Bernal) stacking, where one layer is shifted relative to the other, leading to distinct electronic behaviors compared to the less stable AA stacking or the [...] Read more.
Bilayer graphene has been a subject of intense study in recent years. Its most common structure is AB (Bernal) stacking, where one layer is shifted relative to the other, leading to distinct electronic behaviors compared to the less stable AA stacking or the fascinating twisted configurations. We extend a structural phase field crystal method to include an external potential based on the generalized stacking-fault energy that accounts for the effect from a bottom layer of graphene. Both of the favored stacking variants AB and BA are found with randomly generated initial phase fields. Using the width of the boundaries between different stacking variants as a function of the interactions between the two layers, we quantify the exact strength of the external potential by comparing the phase field crystal simulations with the results from atomistic simulation. Finally, we simulate a circular grain of one stacking phase enclosed by the other and find that, depending on the initial phase field, the center domain may shrink to form a uniform stacking phase, or may evolve to a relaxed state of a hexagon region or a triangular region that at each vertex the graphene structure is defected. Full article
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