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Nanomaterials
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First-Principles Investigations of Low-Dimensional Nanomaterials (2nd Edition)
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First-Principles Investigations of Low-Dimensional Nanomaterials (2nd Edition)

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

Deadline for manuscript submissions: closed (20 April 2024) | Viewed by 2506

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: low-dimensional nanomaterial design and exploration of first principles
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Jingxiang Zhao

E-Mail Website
Guest Editor
College of Chemistry and Chemical Engineering, Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China
Interests: two-dimensional nanomaterials; catalytic performance
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The present Special Issue is a continuation of a previous successful Special Issue, entitled “First-Principles Investigations of Low-Dimensional Nanomaterials”, which was also hosted by these Guest Editors.

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 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 employed in a wide range of fields. Simultaneously, computational approaches are an effective strategy 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 in 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 capabilities (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 welcome contributions from leading groups in this field with the objective of presenting 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

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. Nanomaterials is an international peer-reviewed open access semimonthly 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 2900 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

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

Related Special Issue

Published Papers (3 papers)

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Research

11 pages, 4373 KiB  
Article
First-Principles Prediction of High and Low Resistance States in Ta/h-BN/Ta Atomristor
by Lan He, Shuai Lang, Wei Zhang, Shun Song, Juan Lyu and Jian Gong
Nanomaterials 2024, 14(7), 612; https://doi.org/10.3390/nano14070612 - 30 Mar 2024
Viewed by 535
Abstract
Two-dimensional (2D) materials have received significant attention for their potential use in next-generation electronics, particularly in nonvolatile memory and neuromorphic computing. This is due to their simple metal–insulator–metal (MIM) sandwiched structure, excellent switching performance, high-density capability, and low power consumption. In this work, [...] Read more.
Two-dimensional (2D) materials have received significant attention for their potential use in next-generation electronics, particularly in nonvolatile memory and neuromorphic computing. This is due to their simple metal–insulator–metal (MIM) sandwiched structure, excellent switching performance, high-density capability, and low power consumption. In this work, using comprehensive material simulations and device modeling, the thinnest monolayer hexagonal boron nitride (h-BN) atomristor is studied by using a MIM configuration with Ta electrodes. Our first-principles calculations predicted both a high resistance state (HRS) and a low resistance state (LRS) in this device. We observed that the presence of van der Waals (vdW) gaps between the Ta electrodes and monolayer h-BN with a boron vacancy (VB) contributes to the HRS. The combination of metal electrode contact and the adsorption of Ta atoms onto a single VB defect (TaB) can alter the interface barrier between the electrode and dielectric layer, as well as create band gap states within the band gap of monolayer h-BN. These band gap states can shorten the effective tunneling path for electron transport from the left electrode to the right electrode, resulting in an increase in the current transmission coefficient of the LRS. This resistive switching mechanism in monolayer h-BN atomristors can serve as a theoretical reference for device design and optimization, making them promising for the development of atomristor technology with ultra-high integration density and ultra-low power consumption. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials (2nd Edition))
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14 pages, 5355 KiB  
Article
Interfacial Properties of Anisotropic Monolayer SiAs Transistors
by Feihu Zou, Yao Cong, Weiqi Song, Haosong Liu, Yanan Li, Yifan Zhu, Yue Zhao, Yuanyuan Pan and Qiang Li
Nanomaterials 2024, 14(3), 238; https://doi.org/10.3390/nano14030238 - 23 Jan 2024
Viewed by 746
Abstract
The newly prepared monolayer (ML) SiAs is expected to be a candidate channel material for next-generation nano-electronic devices in virtue of its proper bandgap, high carrier mobility, and anisotropic properties. The interfacial properties in ML SiAs field-effect transistors are comprehensively studied with electrodes [...] Read more.
The newly prepared monolayer (ML) SiAs is expected to be a candidate channel material for next-generation nano-electronic devices in virtue of its proper bandgap, high carrier mobility, and anisotropic properties. The interfacial properties in ML SiAs field-effect transistors are comprehensively studied with electrodes (graphene, V2CO2, Au, Ag, and Cu) by using ab initio electronic structure calculations and quantum transport simulation. It is found that ML SiAs forms a weak van der Waals interaction with graphene and V2CO2, while it forms a strong interaction with bulk metals (Au, Ag, and Cu). Although ML SiAs has strong anisotropy, it is not reflected in the contact property. Based on the quantum transport simulation, ML SiAs forms n-type lateral Schottky contact with Au, Ag, and Cu electrodes with the Schottky barrier height (SBH) of 0.28 (0.27), 0.40 (0.47), and 0.45 (0.33) eV along the a (b) direction, respectively, while it forms p-type lateral Schottky contact with a graphene electrode with a SBH of 0.34 (0.28) eV. Fortunately, ML SiAs forms an ideal Ohmic contact with the V2CO2 electrode. This study not only gives a deep understanding of the interfacial properties of ML SiAs with electrodes but also provides a guide for the design of ML SiAs devices. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials (2nd Edition))
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14 pages, 2650 KiB  
Article
Si3C Monolayer as an Efficient Metal-Free Catalyst for Nitrate Electrochemical Reduction: A Computational Study
by Wanying Guo, Tiantian Zhao, Fengyu Li, Qinghai Cai and Jingxiang Zhao
Nanomaterials 2023, 13(21), 2890; https://doi.org/10.3390/nano13212890 - 31 Oct 2023
Cited by 1 | Viewed by 939
Abstract
Nitrate electroreduction reaction to ammonia (NO3ER) holds great promise for both nitrogen pollution removal and valuable ammonia synthesis, which are still dependent on transition-metal-based catalysts at present. However, metal-free catalysts with multiple advantages for such processes have been rarely reported. Herein, [...] Read more.
Nitrate electroreduction reaction to ammonia (NO3ER) holds great promise for both nitrogen pollution removal and valuable ammonia synthesis, which are still dependent on transition-metal-based catalysts at present. However, metal-free catalysts with multiple advantages for such processes have been rarely reported. Herein, by means of density functional theory (DFT) computations, in which the Perdew–Burke–Ernzerhof (PBE) functional is obtained by considering the possible van der Waals (vdW) interaction using the DFT+D3 method, we explored the potential of several two-dimensional (2D) silicon carbide monolayers as metal-free NO3ER catalysts. Our results revealed that the excellent synergistic effect between the three Si active sites within the Si3C monolayer enables the sufficient activation of NO3− and promotes its further hydrogenation into NO2*, NO*, and NH3, making the Si3C monolayer exhibit high NO3ER activity with a low limiting potential of −0.43 V. In particular, such an electrochemical process is highly dependent on the pH value of the electrolytes, in which acidic conditions are more favorable for NO3ER. Moreover, ab initio molecular dynamics (AIMD) simulations demonstrated the high stability of the Si3C monolayer. In addition, the Si3C monolayer shows a low formation energy, excellent electronic properties, a superior suppression effect on competing reactions, and high stability, offering significant advantages for its experimental synthesis and practical applications in electrocatalysis. Thus, a Si3C monolayer can perform as a promising NO3ER catalyst, which would open a new avenue to further develop novel metal-free catalysts for NO3ER. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials (2nd Edition))
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