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Advances in Two-Dimensional Materials: Design, Properties, and Applications

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Electronic Materials".

Deadline for manuscript submissions: 20 July 2026 | Viewed by 743

Special Issue Editor


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Guest Editor
Institute of Theoretical and Applied Physics, School of Physical Science and Technology, Soochow University, 1 Shizi Street, Suzhou 215006, China
Interests: electron transport and other properties in 2D materials

Special Issue Information

Dear Colleagues,

Two-dimensional (2D) materials have attracted tremendous interest due to their extraordinary electronic, optical, mechanical, and thermal properties. Since the discovery of graphene, the family of 2D materials has expanded significantly, including transition metal dichalcogenides (TMDs), MXenes, black phosphorus, and various van der Waals heterostructures. These materials exhibit unique quantum effects and tunable properties, making them promising candidates for next-generation electronics, optoelectronics, energy storage, catalysis, and sensing applications.

The design and functionalization of 2D materials remain crucial for advancing their practical applications. External modifications, such as strain engineering, heterostructure formation, defect engineering, doping, and interfacial interactions, provide effective strategies to tailor their physical and chemical properties. Additionally, theoretical and computational studies, including first-principles simulations, play a pivotal role in understanding and predicting the behavior of 2D materials under different conditions.

This Special Issue aims to highlight the latest progress in the design, properties, and applications of 2D materials. We welcome contributions on various topics, including, but not limited to, the following:

  1. Synthesis and fabrication techniques for novel 2D materials and heterostructures.
  2. Fundamental electronic, optical, and mechanical properties of 2D materials.
  3. Engineering approaches to tailor the properties of 2D materials (strain, defects, doping, etc.).
  4. Theoretical and computational studies of 2D material properties and transport phenomena.
  5. Applications in electronics, optoelectronics, energy storage, catalysis, and sensing.

We invite researchers working in these areas to submit their latest findings to this Special Issue. Your contributions will help advance the understanding and technological impact of 2D materials in various fields.

Prof. Dr. Xuefeng Wang
Guest Editor

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 250 words) can be sent to the Editorial Office for assessment.

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. Materials 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 2600 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
  • van der Waals heterostructures
  • electronic and optical properties
  • strain and defect engineering
  • doping and functionalization
  • first-principles calculations
  • transport properties
  • energy storage and conversion
  • sensors and catalysis
  • nanoelectronics and optoelectronics

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Published Papers (1 paper)

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Research

15 pages, 5585 KB  
Article
Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach
by Paweł Wojciechowski, Andrzej Bobyk and Mariusz Krawiec
Materials 2025, 18(22), 5228; https://doi.org/10.3390/ma18225228 - 19 Nov 2025
Viewed by 474
Abstract
It is crucial to control and comprehend the interaction between elemental adsorbates and two-dimensional materials to drive future generations of electronic, sensing, and energy applications. One such material, particularly interesting from the perspective of tunability, is silicene—the silicon-based cousin of graphene. In this [...] Read more.
It is crucial to control and comprehend the interaction between elemental adsorbates and two-dimensional materials to drive future generations of electronic, sensing, and energy applications. One such material, particularly interesting from the perspective of tunability, is silicene—the silicon-based cousin of graphene. In this work, we investigate nearly 2000 atomic adsorption models on silicene via a combination of density functional theory (DFT) and machine learning (ML). Different systems with varied adsorption geometries, element identities, and surface coverages were optimized using spin-polarized DFT, and the most stable configurations were selected based on adsorption energy. This information was used to train various ML models, including tree-based models and artificial neural networks, to predict adsorption geometry (classification) and adsorption energy (regression). The current hybrid DFT + ML approach provides a transferable framework for high-throughput screening of element-functionalized silicene and other 2D surfaces, which is of immense importance in directing surface modification strategies in electronic and catalytic device engineering. Full article
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