Ab Initio Modeling of 2D Semiconductors and Semimetals
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".
Deadline for manuscript submissions: 20 November 2025 | Viewed by 845
Special Issue Editor
Special Issue Information
Dear Colleagues,
Two-dimensional materials (2D) have been studied very intensively in recent years due to their extraordinary physical properties. Based on graphene-like monolayers, van der Waals systems may form countless multilayer structures. Their electronic properties depend on the number of 2D atomic layers and are different from those characteristic of bulk materials. In particular, the van der Waals engineering of heterostructures enables the design of novel systems with complex electronic structures.
Ab initio calculations are widely used to predict band structures of 2D materials, with special attention paid to band gaps and topologically nontrivial states. Various physical properties may be studied with the density functional theory (DFT) calculations, e.g., equilibrium structural parameters, mechanical and thermodynamical stability, magnetism, adsorption of some atoms and molecules, etc. Additional theoretical methods may be employed in investigations of more com-plex phenomena, e.g., excitonic states and transport properties (thermoelectric effect).
The proposed Special Issue is to publish a set of original papers based on ab initio calculations of various properties of 2D semiconductor and semimetallic materials. Simple monolayers (graphene, borophene, germanene, silicene, boron nitride, transition metal dichalcogenides, MoSi2N4-like systems, etc.), which are more complex van der Waals homo- and heterostructures and 2D nano-materials (e.g., nanosheets and nanotubes), are of particular interest.
Dr. Maciej J. Winiarski
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 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. 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
- 2D materials
- semiconductors
- semimetals
- nitrides
- transition metal dichalcogenides
- graphene
Benefits of Publishing in a Special Issue
- Ease of navigation: Grouping papers by topic helps scholars navigate broad scope journals more efficiently.
- Greater discoverability: Special Issues support the reach and impact of scientific research. Articles in Special Issues are more discoverable and cited more frequently.
- Expansion of research network: Special Issues facilitate connections among authors, fostering scientific collaborations.
- External promotion: Articles in Special Issues are often promoted through the journal's social media, increasing their visibility.
- Reprint: MDPI Books provides the opportunity to republish successful Special Issues in book format, both online and in print.
Further information on MDPI's Special Issue policies can be found here.
