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 52
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
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Keywords
- 2D materials
- semiconductors
- semimetals
- nitrides
- transition metal dichalcogenides
- graphene
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