Special Issue "First-Principles Investigations of Low-Dimensional Nanomaterials"

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: 1 March 2023 | Viewed by 1642

Special Issue Editors

Prof. Dr. Fengyu Li
E-Mail Website
Guest Editor
School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China
Interests: Design and exploration of low-dimensional nanomaterials by first principles
Prof. Dr. Jingxiang Zhao
E-Mail Website
Guest Editor
School of Chemistry and Chemical Engineering, Harbin Normal University, Harbin 150025, China
Interests: two-dimensional nanomaterials; catalytic performance

Special Issue Information

Dear Colleagues,

Low-dimensional nanomaterials, including zero-dimensional (0D) nanoclusters (NCs), one-dimensional (1D) nanoribbons/nanotubes (NRs/NTs), and two-dimensional (2D) nanosheets (NSs), usually exhibit various physical and chemical properties in comparison with the three-dimensional bulk materials, mainly due to ample configurations in 0D NCs, edge states in 1D NRs/NTs, and a high surface-to-volume ratio in 2D NSs; therefore, low-dimensional nanomaterials can be used in a wide range of fields. At the same time, computational approaches are an effective stragegy for designing and screening the desired nanomaterials, which can significantly reduce the time and cost of experimental trials.

This Special Issue of Nanomaterials aims to present recent developments of low-dimensional nanomaterials in terms of first-principles investigations, covering structures, stability, magnetic characteristics, electronic features, mechanical properties, energy storage performance (hydrogen storage, metal ion batteries, etc.), sensing capability (gas sensors), energy conversion behavior (catalyzing hydrogen evolution reaction, oxygen reduction reaction, water splitting, carbon dioxide reduction, nitrogen reduction reaction, etc.), and the origin of their physical and chemical characteristics. For this Special Issue, we invite contributions from leading groups in this field with the objective of providing original research articles and review articles on the current state-of-the-art advances in this exciting discipline.

Prof. Dr. Fengyu Li
Prof. Dr. Jingxiang Zhao
Guest Editors

Manuscript Submission Information

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Keywords

  • low-dimensional nanomaterials
  • first principles
  • structure
  • stability
  • physical and chemical properties
  • applications

Published Papers (4 papers)

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Research

Article
Low-Temperature UVO-Sintered ZnO/SnO2 as Robust Cathode Buffer Layer for Ternary Organic Solar Cells
Nanomaterials 2022, 12(18), 3149; https://doi.org/10.3390/nano12183149 - 11 Sep 2022
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Abstract
The cathode buffer layer (CBL) plays a crucial role in organic solar cells (OSCs), and it has been challenging to obtain high-quality CBL by using simple and reliable processes. In this paper, the bilayer structure consisting of ZnO nanoparticles (NPs) and sol–gel SnO [...] Read more.
The cathode buffer layer (CBL) plays a crucial role in organic solar cells (OSCs), and it has been challenging to obtain high-quality CBL by using simple and reliable processes. In this paper, the bilayer structure consisting of ZnO nanoparticles (NPs) and sol–gel SnO2 was prepared by the low-temperature (<100 °C) UV-ozone (UVO) sintering process and used as the robust CBL for ternary OSCs based on PTB7-Th:PCDTBT:PC70BM. The results show that the insertion of SnO2 can effectively fill the cracks and pores on the surface of the ZnO NP film, thereby improving the overall compactness and flatness of the CBL and reducing the defect density inside the CBL. Furthermore, the insertion of SnO2 slightly improves the transmittance of the CBL to photons with wavelengths in the range of 400–600 nm, and also increases the electron mobility of the CBL thus facilitating the extraction and transport of the electrons. Compared to the devices using UVO-ZnO and UVO-SnO2 CBLs, the devices with UVO-ZnO/SnO2 CBL exhibit exceptional performance advantages, the best power conversion efficiency (PCE) reaches 10.56%. More importantly, the stability of the devices with ZnO/SnO2 CBL is significantly improved, the device (PCE) still maintains 60% of the initial value after 30 days in air. The positive results show that the UVO-ZnO/SnO2 is an ideal CBL for OSCs, and due to the low-temperature process, it has great application potential in flexible OSCs. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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Article
N-Doped CrS2 Monolayer as a Highly-Efficient Catalyst for Oxygen Reduction Reaction: A Computational Study
Nanomaterials 2022, 12(17), 3012; https://doi.org/10.3390/nano12173012 - 30 Aug 2022
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Abstract
Searching for low-cost and highly-efficient oxygen reduction reaction (ORR) catalysts is crucial to the large-scale application of fuel cells. Herein, by means of density functional theory (DFT) computations, we proposed a new class of ORR catalysts by doping the CrS2 monolayer with [...] Read more.
Searching for low-cost and highly-efficient oxygen reduction reaction (ORR) catalysts is crucial to the large-scale application of fuel cells. Herein, by means of density functional theory (DFT) computations, we proposed a new class of ORR catalysts by doping the CrS2 monolayer with non-metal atoms ([email protected]2, X = B, C, N, O, Si, P, Cl, As, Se, and Br). Our results revealed that most of the [email protected]2 candidates exhibit negative formation energy and large binding energy, thus ensuring their high stability and offering great promise for experimental synthesis. Moreover, based on the computed free energy profiles, we predicted that [email protected]2 exhibits the best ORR catalytic activity among all considered candidates due to its lowest overpotential (0.41 V), which is even lower than that of the state-of-the-art Pt catalyst (0.45 V). Remarkably, the excellent catalytic performance of [email protected]2 for ORR can be ascribed to its optimal binding strength with the oxygenated intermediates, according to the computed linear scaling relationships and volcano plot, which can be well verified by the analysis of the p-band center as well as the charge transfer between oxygenated species and catalysts. Therefore, by carefully modulating the incorporated non-metal dopants, the CrS2 monolayer can be utilized as a promising ORR catalyst, which may offer a new strategy to further develop eligible electrocatalysts in fuel cells. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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Article
Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&([email protected]60) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires
Nanomaterials 2022, 12(16), 2770; https://doi.org/10.3390/nano12162770 - 12 Aug 2022
Viewed by 359
Abstract
The geometrical structure, electronic and magnetic properties of B-endoped C60 ([email protected]60) ligand sandwich clusters, TM&([email protected]60)2 (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&([email protected]60)], have been systematically studied using first-principles [...] Read more.
The geometrical structure, electronic and magnetic properties of B-endoped C60 ([email protected]60) ligand sandwich clusters, TM&([email protected]60)2 (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&([email protected]60)], have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (η5-coordinated) or hexagonal rings (η6-coordinated) of the endoped C60 ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the η6- and η5-coordinated bonding is energetically more favorable for V-([email protected]60) and Cr-([email protected]60) complexes, respectively. Interestingly, 1D infinite molecular wire [V&([email protected]60)-η6] is an antiferromagnetic half-metal, and 1D [Cr&([email protected]60)-η5] molecular wire is a ferromagnetic metal. The tunable electronic and magnetic properties of 1D [TM&([email protected]60)] SMWs are found under compressive and tensile stains. These findings provide additional possibilities for the application of C60-based sandwich compounds in electronic and spintronic devices. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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Article
First-Principles Study of Irn (n = 3–5) Clusters Adsorbed on Graphene and Hexagonal Boron Nitride: Structural and Magnetic Properties
Nanomaterials 2022, 12(14), 2436; https://doi.org/10.3390/nano12142436 - 16 Jul 2022
Viewed by 301
Abstract
Magnetic clusters have attracted great attention and interest due to their novel electronic properties, and they have potential applications in nanoscale information storage devices and spintronics. The interaction between magnetic clusters and substrates is still one of the challenging research focuses. Here, by [...] Read more.
Magnetic clusters have attracted great attention and interest due to their novel electronic properties, and they have potential applications in nanoscale information storage devices and spintronics. The interaction between magnetic clusters and substrates is still one of the challenging research focuses. Here, by using the density functional theory (DFT), we study the structural stability and magnetic properties of iridium clusters (Irn, n = 3–5) adsorbed on two-dimensional (2D) substrates, such as graphene and hexagonal boron nitride (hBN). We find that the most favorable configurations of free Irn clusters change when adsorbed on 2D substrates. In the meantime, the magnetic moments of the most stable Irn reduce to 53% (graphene) and 23.6% (hBN) compared with those of the free−standing ones. Interestingly, about 12-times enlargement on the magnetic anisotropy energy can be found on hBN substrates. These theoretical results indicate that the cluster–substrate interaction has vital effects on the properties of Irn clusters. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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