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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 563

Special Issue Editor


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Guest Editor
Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna 2, Wrocław, Poland
Interests: electronic structure; DFT calculations; semiconductors; semimetals; nitrides; Heusler alloys

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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Published Papers (2 papers)

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Research

11 pages, 1283 KiB  
Article
Band Gaps of Hexagonal ScN and YN Multilayer Materials
by Maciej J. Winiarski
Materials 2025, 18(13), 2938; https://doi.org/10.3390/ma18132938 - 21 Jun 2025
Viewed by 239
Abstract
The structural parameters and electronic structures of Sc- and Y-based nitride semiconductors that adopted hexagonal BN-like atomic sheets were investigated with calculations based on density functional theory (DFT). A hybrid exchange-correlation functional and spin–orbit coupling were employed for studies on the band structures. [...] Read more.
The structural parameters and electronic structures of Sc- and Y-based nitride semiconductors that adopted hexagonal BN-like atomic sheets were investigated with calculations based on density functional theory (DFT). A hybrid exchange-correlation functional and spin–orbit coupling were employed for studies on the band structures. A strong variation in the band gap type, as well as the width, was revealed not only between the monolayer and bulk materials but also between the multilayer systems. An exceptionally wide range of band gaps from 1.39 (bulk) up to 3.59 eV (three layers) was obtained for two-dimensional materials based on ScN. This finding is related to two phenomena: significant contributions of subsurface ions into bands that formed a valence band maximum and pronounced shifts in conduction band positions with respect to the Fermi energy between the multilayer systems. The relatively low values of the work function (below 2.36 eV) predicted for the few-layer YN materials might be considered for applications in electron emission. In spite of the fact that the band gaps of two-dimensional materials predicted with hybrid DFT calculations may be overestimated to some extent, the electronic structure of homo- and heterostructures formed by rare earth nitride semiconductors seems to be an interesting subject for further experimental research. Full article
(This article belongs to the Special Issue Ab Initio Modeling of 2D Semiconductors and Semimetals)
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19 pages, 5063 KiB  
Article
Ab Initio Elucidation of the Nature of the Bonding of Tetrahedral Nitrides (BN, AlN, GaN, and InN), Hexagonal BN, and Graphene
by Pawel Strak, Konrad Sakowski, Pawel Kempisty, Izabella Grzegory, Agata Kaminska and Stanislaw Krukowski
Materials 2025, 18(12), 2875; https://doi.org/10.3390/ma18122875 - 18 Jun 2025
Viewed by 191
Abstract
Recent measurements of the band properties of AlN and GaN by fluorescence yield absorption and soft X-ray emission spectroscopies revealed that their valence band (VB) is composed of two separate subbands. The upper VB subband of GaN is composed of gallium sp and [...] Read more.
Recent measurements of the band properties of AlN and GaN by fluorescence yield absorption and soft X-ray emission spectroscopies revealed that their valence band (VB) is composed of two separate subbands. The upper VB subband of GaN is composed of gallium sp and nitrogen p orbitals; the lower subband consists of metal d and nitrogen s orbitals. These findings were confirmed by extensive ab initio simulations. These results are not consistent with the standard tetrahedrally coordinated semiconductors, which are bonded by sp3-hybridized orbitals of metal and nonmetal atoms. The new analysis techniques and ab initio simulations create a new picture, allowing the calculation of overlap integrals to determine the bond order in these crystals. According to these results, bonding occurs between resonant p-states of nitrogen and sp3-hybridized metal orbitals in tetrahedral nitrides, allowing tetrahedral symmetry to be maintained. A similar resonant bonding mechanism is observed in hexagonal BN, where the p orbitals of nitrogen create three resonant states necessary for maintaining the planar symmetry of the lattice. In addition, nonresonant π-type bonds in BN are created by the overlap of pz orbitals of boron and nitrogen. BN bonding differs from that in graphene, where carbon states are fully sp2-hybridized. Additionally, π-type bonds in graphene have no ionic contributions, which leads to the formation of Dirac states with linear dispersion close to the K point, closing the band gap. Full article
(This article belongs to the Special Issue Ab Initio Modeling of 2D Semiconductors and Semimetals)
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