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Crystals
Special Issues
Two-Dimensional Materials: Synthesis, Property and Applications
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Two-Dimensional Materials: Synthesis, Property and Applications

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (11 January 2024) | Viewed by 4872

Special Issue Editors

Dr. Xinghui Liu

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Guest Editor
Department of Energy Science, Sungkyunkwan University, Seoul, Republic of Korea
Interests: 2D materials; DFT calculations; photocatalyst; holey graphene; electrocatalysts
Prof. Dr. Fuchun Zhang

E-Mail Website
Guest Editor
School of Physics and Electronic Information, Yan’an University, Yan'an, China
Interests: 2D materials; DFT calculations; photocatalyst; diluted magnetic semiconductors
Dr. Weibin Zhang

E-Mail Website
Guest Editor
School of Physics and Electronic Information, Yunnan Normal University, Kunming, China
Interests: 2D materials; DFT calculations; photocatalyst; CO2 reduction
Prof. Dr. Yanning Yang

E-Mail Website
Guest Editor
School of Physics and Electronic Information, Yan'an University, Yan'an, China
Interests: wide-band-gap semiconductors; photocatalyst; diluted magnetic semiconductors
Dr. Jianhui Liu

E-Mail Website
Guest Editor
Harvard School of Dental Medicine, Boston, MA, USA
Interests: 2D materials; biomaterials; polymers; drug delivery; materials chemistry

Special Issue Information

Dear Colleagues,

Since the discovery of graphene materials, two-dimensional materials have become candidate materials with great application potential due to their unique structural characteristics and physical and chemical properties. Especially in recent years, we have seen some major breakthroughs in the two-dimensional materials in various fields, not only in regard to developing new synthesis methods and exploring new properties, but also in regard to new applications and driving commercialization. Two-dimensional (2D) materials consist of a single layer or a few layers of atoms or molecules held together by strong covalent or ionic bonds within the layers and by weaker Van der Waals forces between the layers. They have unique characteristics and functions due to their unique 2D structure. At present, 2D photoelectric materials mainly include graphene (GN), topological insulators (TIs), transition-metal chalcogenide compounds (TMDCs), black phosphorus (BP), and so on. With the aim of solving some problems of two-dimensional materials, we hope to collect research articles on the topic of two-dimensional materials in the fields of synthesis, performance and application.

Dr. Xinghui Liu
Prof. Dr. Fuchun Zhang
Dr. Weibin Zhang
Prof. Dr. Yanning Yang
Dr. Jianhui Liu
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

  • 2D material hybrid
  • graph(di)ene
  • DFT calculations
  • CO2 Reduction
  • NO removal
  • water splitting
  • photodegradation
  • biomaterials and drug delivery
  • polymers

Published Papers (4 papers)

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Research

31 pages, 1019 KiB  
Article
Quantum Magnetism in Wannier-Obstructed Mott Insulators
by Xiaoyang Huang, Taige Wang, Shang Liu, Hong-Ye Hu and Yi-Zhuang You
Crystals 2024, 14(2), 176; https://doi.org/10.3390/cryst14020176 - 9 Feb 2024
Viewed by 892
Abstract
We develop a strong coupling approach towards quantum magnetism in Mott insulators for Wannier-obstructed bands. Despite the lack of Wannier orbitals, electrons can still singly occupy a set of exponentially localized but nonorthogonal orbitals to minimize the repulsive interaction energy. We develop a [...] Read more.
We develop a strong coupling approach towards quantum magnetism in Mott insulators for Wannier-obstructed bands. Despite the lack of Wannier orbitals, electrons can still singly occupy a set of exponentially localized but nonorthogonal orbitals to minimize the repulsive interaction energy. We develop a systematic method to establish an effective spin model from the electron Hamiltonian using a diagrammatic approach. The nonorthogonality of the Mott basis gives rise to multiple new channels of spin-exchange (or permutation) interactions beyond Hartree–Fock and superexchange terms. We apply this approach to a Kagome lattice model of interacting electrons in Wannier-obstructed bands (including both Chern bands and fragile topological bands). Due to the orbital nonorthogonality, as parameterized by the nearest-neighbor orbital overlap g, this model exhibits stable ferromagnetism up to a finite bandwidth W∼Ug, where U is the interaction strength. This provides an explanation for the experimentally observed robust ferromagnetism in Wannier-obstructed bands. The effective spin model constructed through our approach also opens up the possibility for frustrated quantum magnetism around the ferromagnet-antiferromagnet crossover in Wannier-obstructed bands. Full article
(This article belongs to the Special Issue Two-Dimensional Materials: Synthesis, Property and Applications)
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12 pages, 2037 KiB  
Article
A Linear Strain-Free Matching Algorithm for Twisted Two-Dimensional Materials
by Chunyu Wang, Xujie Jin, Rongyao Wu, Yang Gao and Xiaoyuan Wang
Crystals 2023, 13(9), 1383; https://doi.org/10.3390/cryst13091383 - 18 Sep 2023
Viewed by 931
Abstract
As nano-electronic technology makes electronic devices gradually microscopic in size and diversified in function, obtaining new materials with superior performance is the main goal at this stage. Interfaces formed by adjacent layers of material in electronic devices affect their performance, as does the [...] Read more.
As nano-electronic technology makes electronic devices gradually microscopic in size and diversified in function, obtaining new materials with superior performance is the main goal at this stage. Interfaces formed by adjacent layers of material in electronic devices affect their performance, as does the strain caused by lattice mismatch, which can be simulated and analyzed by theoretical calculations. The common period of the cell changes when the van der Waals (vdW) material is twisted. Therefore, it is a significant challenge to determine the common supercell of two crystals constituting the interface. Here. we present a novel cell matching algorithm for twisted bilayer vdW materials with orthogonal unit cells, where the resulting common supercell remains orthogonal and only angular strains exist without linear strains, facilitating accuracy control. We apply this method to 2-Pmmn twisted bilayer borophene. It can automatically find the resource-allowed common supercell at multiple rotation angles or fix the rotation angle to find the proper accuracy. Full article
(This article belongs to the Special Issue Two-Dimensional Materials: Synthesis, Property and Applications)
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15 pages, 3350 KiB  
Article
Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)
by Bohang Zhang, Gaihui Liu, Huihui Shi, Qiao Wu, Suqin Xue, Tingting Shao, Fuchun Zhang and Xinghui Liu
Crystals 2023, 13(8), 1158; https://doi.org/10.3390/cryst13081158 - 26 Jul 2023
Cited by 3 | Viewed by 1020
Abstract
Based on density functional theory (DFT), theoretical models of three kinds of lanthanide rare earth metal ion-doped γ-Bi2MoO6 were constructed (Ln-BMO (Ln=Gd, Ho, Yb)). The geometric structure, electronic structure, and optical properties of the model were calculated, and the influence [...] Read more.
Based on density functional theory (DFT), theoretical models of three kinds of lanthanide rare earth metal ion-doped γ-Bi2MoO6 were constructed (Ln-BMO (Ln=Gd, Ho, Yb)). The geometric structure, electronic structure, and optical properties of the model were calculated, and the influence of doped Ln3+ ions on the structures and properties of the system was analyzed. The results revealed that the substitution of smaller ionic radius Ln3+ ions for Bi3+ ions caused a contraction of the lattice parameters. At the same time, the contribution of the [Ln]4d near valence band and conduction band reduced the bandwidth of γ-Bi2MoO6, forming the Ln-O ionic bond with different strengths to obtain higher charge conductivity and charge-separation ability. Secondly, Ln3+ ions have a strongly ionic charge, which leads to the appearance of optical absorption bands in the infrared region and part of the visible region. This reduces the reflection in the visible region, improves the utilization rate, delays the loss of electron energy, and promotes phase matching in the visible region. And the Gd3+-doped system has better photocatalytic activity than the other Ln3+-doped system. This research provides theoretical insights into doped lanthanide rare earth ions and also provides strategies for the modification of γ-Bi2MoO6 nanomaterials. Full article
(This article belongs to the Special Issue Two-Dimensional Materials: Synthesis, Property and Applications)
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16 pages, 2366 KiB  
Article
Study of La Doping on the Electronic Structure and Magneto-Optical Properties of ZnO by GGA+U Method
by Qiao Wu, Bohang Zhang, Gaihui Liu, Jing Ning, Tingting Shao, Fuchun Zhang and Suqin Xue
Crystals 2023, 13(5), 754; https://doi.org/10.3390/cryst13050754 - 2 May 2023
Viewed by 1412
Abstract
Based on the density functional theory, the effect of rare-earth La doping at different concentrations on the electronic structure, optical properties, and magnetic properties of ZnO was calculated by using the GGA+U method under the condition of spin polarization. The calculation results show [...] Read more.
Based on the density functional theory, the effect of rare-earth La doping at different concentrations on the electronic structure, optical properties, and magnetic properties of ZnO was calculated by using the GGA+U method under the condition of spin polarization. The calculation results show that the cell of a La-doped ZnO system is distorted, resulting in a formation energy less than zero, in which case it is easy to dope. After La doping, the band gap narrows, the Fermi level enters the conduction band, and the excess carriers induced by La atoms degenerate to form n-type degenerate semiconductor materials. In the visible light region, a blue shift in the optical absorption edge of the La-doped ZnO system causes an increased average static dielectric constant, stronger polarization ability, stronger binding ability on charges, and the photoconductivity of the doped ZnO system is improved. The magnetic moment of the La-doped ZnO system is zero, so it is not magnetic. Full article
(This article belongs to the Special Issue Two-Dimensional Materials: Synthesis, Property and Applications)
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