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Crystals
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Density Functional Theory (DFT) of Two-Dimensional Materials
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Density Functional Theory (DFT) of Two-Dimensional Materials

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Inorganic Crystalline Materials".

Deadline for manuscript submissions: closed (31 October 2023) | Viewed by 2854

Special Issue Editors

Dr. Zacharias G. Fthenakis

E-Mail Website
Guest Editor
Istituto Nanoscienze-CNR, Piazza San Silvestro 12, 56127 Pisa, Italy
Interests: 2D materials; density functional theory calculations; molecular dynamics simulations; modeling of materials’ properties
Dr. Nektarios N. Lathiotakis

E-Mail Website
Guest Editor
Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, 48 Vassileos Constantinou Ave., 11635 Athens, Greece
Interests: theoretical material' science; density functional theory (DFT) calculations; semiempirical methods; electronic, structural, mechanical, vibrational and optical properties; 2D materials

Special Issue Information

Dear Colleagues,

Density functional theory (DFT) has become one of the most important tools for the theoretical study of materials, including for the most part their electronic structure, as well as their structural, mechanical, magnetic, transport, vibrational, and other properties. Moreover, it has become a strong tool for the theoretical prediction of materials, which have not yet been isolated or synthesized experimentally, thus guiding and/or restricting the experimental effort. Due to the increasing interest of the last two decades in the properties and the discovery of new two-dimensional (2D) materials, it was obvious that DFT would be one of the main theoretical tools used for their study.

This Special Issue of Crystals, under the title “Density Functional Theory (DFT) of Two-Dimensional Materials”, aims to become a collection of original research articles utilizing DFT calculations for the study of 2D materials and their properties. We kindly invite contributions to this Special Issue on a wide range of topics, including, but not limited to, the following:

  • Theoretical discovery of novel 2D materials with exotic properties;
  • Structural, mechanical, electronic, magnetic, optical, and transport properties of 2D materials;
  • Nanoflakes and nanoribbons of 2D materials;
  • Edge properties of 2D materials;
  • The effect of structural distortions or doping on 2D materials’ properties;
  • Surface reactivity;
  • Applications of 2D materials for energy or environmental applications;
  • One-dimensional and three-dimensional materials based on 2D structures.

Dr. Zacharias G. Fthenakis
Dr. Nektarios N. Lathiotakis
Guest Editors

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. Crystals is an international peer-reviewed open access monthly 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

  • density functional theory
  • two dimensional materials
  • nanoribbons
  • nanoflakes
  • nanotubes
  • mechanical properties of 2D materials
  • electronic properties of 2D materials
  • magnetic properties of 2D materials
  • optical properties of 2D materials
  • transport properties of 2D materials

Published Papers (3 papers)

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Research

13 pages, 1108 KiB  
Article
Hafnium Carbide: Prediction of Crystalline Structures and Investigation of Mechanical Properties
by Jelena Zagorac, Johann Christian Schön, Branko Matović, Svetlana Butulija and Dejan Zagorac
Crystals 2024, 14(4), 340; https://doi.org/10.3390/cryst14040340 - 2 Apr 2024
Viewed by 765
Abstract
Hafnium carbide (HfC) is a refractory compound known for its exceptional mechanical, thermal, and electrical properties. This compound has gained significant attention in materials science and engineering due to its high melting point, extreme hardness, and excellent thermal stability. This study presents crystal [...] Read more.
Hafnium carbide (HfC) is a refractory compound known for its exceptional mechanical, thermal, and electrical properties. This compound has gained significant attention in materials science and engineering due to its high melting point, extreme hardness, and excellent thermal stability. This study presents crystal structure prediction via energy landscape explorations of pristine hafnium carbide supplemented by data mining. Apart from the well-known equilibrium rock salt phase, we predict eight new polymorphs of HfC. The predicted HfC phases appear in the energy landscape with known structure types such as the WC type, NiAs type, 5-5 type, sphalerite (ZnS) type, TlI type, and CsCl type; in addition, we predict two new structure types denoted as ortho_HfC and HfC_polytype, respectively. Moreover, we have investigated the structural characteristics and mechanical properties of hafnium carbide at the DFT level of computation, which opens diverse applications in various technological domains. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) of Two-Dimensional Materials)
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12 pages, 4377 KiB  
Article
L-Glutamine Coating on Antibacterial Cu Surface by Density Functional Theory
by Maria Bouri and Christina Lekka
Crystals 2023, 13(12), 1698; https://doi.org/10.3390/cryst13121698 - 18 Dec 2023
Cited by 1 | Viewed by 821
Abstract
The protection of implant surfaces from biofilm and corrosion is crucial for osteogenesis and tissue engineering. To this end, an L-glutamine-based green corrosion inhibitor with recently established anticancer properties has been applied onto antibacterial Cu(111) surfaces that usually cover the Ti-based implants. Among [...] Read more.
The protection of implant surfaces from biofilm and corrosion is crucial for osteogenesis and tissue engineering. To this end, an L-glutamine-based green corrosion inhibitor with recently established anticancer properties has been applied onto antibacterial Cu(111) surfaces that usually cover the Ti-based implants. Among several configurations, L-glutamine prefers the parallel to the surface orientation with the carbon chain along the [110] direction having the heteroatoms N and O atoms on top of Cu surface atoms, which is important for the creation of a planar two-dimensioned (2d) stable coating. L-glutamine forms well-localized, directional covalent-like bonded states (below −3 eV) with the Cu surface atoms, using mainly its backbone’s N1 atom that interestingly also shows electron charge occupation in the single-molecule highest occupied state, denoting its ability as an active center. The Mulliken analysis shows charge transfer from the molecule’s N, C and Cu neighboring atoms towards the O atoms revealing the strong bond tendency of L-glutamine and therefore its ability to act as a corrosion inhibitor on the Cu surface. Additional L-glutamine adsorption results in intermolecular covalent bonding between the molecules, proving the ability of this amino acid to form a stable protective 2d organic coating on Cu(111). These results could be used for the design of a multifunctional hybrid (organic–metallic) coating with anticorrosion, anticancer and antibacterial properties suitable for many technological applications. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) of Two-Dimensional Materials)
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14 pages, 9034 KiB  
Article
Compositional and Structural Disorder in Two-Dimensional AIIIBVI Materials
by Roman S. Stepanov, Pavel I. Marland and Alexander V. Kolobov
Crystals 2023, 13(8), 1209; https://doi.org/10.3390/cryst13081209 - 3 Aug 2023
Cited by 1 | Viewed by 821
Abstract
Two-dimensional (2D) van der Waals (vdW) AIIIBVI semiconductor materials, such as InSe and GaSe, are of considerable interest due to their potential use in various microelectronics applications. The range of properties of materials of this class can be extended further [...] Read more.
Two-dimensional (2D) van der Waals (vdW) AIIIBVI semiconductor materials, such as InSe and GaSe, are of considerable interest due to their potential use in various microelectronics applications. The range of properties of materials of this class can be extended further through the use of quasi-binary alloys of the InSe(Te)-GaSe(Te) type. In this work, we study the effect of compositional and structural disorder in 2D In(Ga)Se(Te) on the band structure and electronic properties using first principles modeling. The results for In(Ga)Se demonstrate a noticeable decrease in the band gap for structures with a random distribution of indium and gallium cations, while for In(Ga)Te with a random cation distribution, metallization occurs. Changes in the compositional arrangement of chalcogens (there can be either the same or different atoms on each side of the vdW gap) lead to pronounced changes in the band gap, but no significant changes in topology are observed. In addition, a significant effect of the distance between the layers on the band gap under compression along the c axis was found for both alloys under study. An important point of our study is that van der Waals gap engineering is a very powerful tool to control the properties of 2D materials and its alloys. Full article
(This article belongs to the Special Issue Density Functional Theory (DFT) of Two-Dimensional Materials)
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