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Electronic Structure Theory of Low Dimensional Materials
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Electronic Structure Theory of Low Dimensional Materials

A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Physics".

Deadline for manuscript submissions: closed (20 August 2023) | Viewed by 9172

Special Issue Editors

Prof. Dr. Ravi Pandey

E-Mail Website
Guest Editor
Department of Physics, Michigan Technological University, 1400 Townsend Drive, Houghton, MI 49931, USA
Interests: materials theory; multiscale modeling; low dimensional materials; electronic structure theory
Dr. Gaoxue Wang

E-Mail Website
Guest Editor
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87544, USA
Interests: computational materials physics; density functional theory; two-dimensional materials; photocathodes; nuclear fuels

Special Issue Information

Dear Colleagues,

Low-dimensional (0D, 1D, and 2D) materials have attracted a great deal of interest in the scientific community. Due to dimension reduction, these materials exhibit quantum confinement effects and have a large surface area to volume ratio, which leads to novel properties that are different from their bulk counterparts. Subsequently, the past two decades have witnessed the rapid development of a wide range of technologies at the nanoscale based on these materials.

Electronic structure theory is of paramount importance for studying the structural, thermodynamic, and electronic properties of low-dimensional materials. On one hand, electronic structure calculations, without using empirical parameters, can provide scientists unprecedented ability to probe the properties of materials at the nanoscale that are difficult to characterize experimentally. On the other hand, the rapid advance of electronic structure theory and computer technologies makes it possible to predict material properties before they are even synthesized, which is important for designing novel low-dimensional materials for targeted technological applications.

This Special Issue, “Electronic Structure Theory of Low Dimensional Materials”, will be a collection of full papers, short communications, and review papers focusing on recent progress in the field of the electronic structure theory of low-dimensional materials including clusters, quantum dots, nanowires/nanoribbons, and 2D nanomaterials.

Prof. Dr. Ravi Pandey
Dr. Gaoxue Wang
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. Materials 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 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

  • low-dimensional materials
  • nanoclusters
  • nanowires
  • 2D nanomaterials
  • quantum dots
  • density functional theory
  • tight binding method
  • Hartree–Fock method
  • VASP

Published Papers (3 papers)

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Research

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8 pages, 2681 KiB  
Article
Stability, Energetic, and Reactivity Properties of NiPd Alloy Clusters Deposited on Graphene with Defects: A Density Functional Theory Study
by Adrián Martínez-Vargas, Alfonso Vásquez-López, Carlos D. Antonio-Ruiz, Heriberto Cruz-Martínez, Dora I. Medina and Fernando Montejo-Alvaro
Materials 2022, 15(13), 4710; https://doi.org/10.3390/ma15134710 - 05 Jul 2022
Cited by 4 | Viewed by 1945
Abstract
Graphene with defects is a vital support material since it improves the catalytic activity and stability of nanoparticles. Here, a density functional theory study was conducted to investigate the stability, energy, and reactivity properties of NinPdn (n = 1–3) clusters [...] Read more.
Graphene with defects is a vital support material since it improves the catalytic activity and stability of nanoparticles. Here, a density functional theory study was conducted to investigate the stability, energy, and reactivity properties of NinPdn (n = 1–3) clusters supported on graphene with different defects (i.e., graphene with monovacancy and pyridinic N-doped graphene with one, two, and three N atoms). On the interaction between the clusters and graphene with defects, the charge was transferred from the clusters to the modified graphene, and it was observed that the binding energy between them was substantially higher than that previously reported for Pd-based clusters supported on pristine graphene. The vertical ionization potential calculated for the clusters supported on modified graphene decreased compared with that calculated for free clusters. In contrast, vertical electron affinity values for the clusters supported on graphene with defects increased compared with those calculated for free clusters. In addition, the chemical hardness calculated for the clusters supported on modified graphene was decreased compared with free clusters, suggesting that the former may exhibit higher reactivity than the latter. Therefore, it could be inferred that graphene with defects is a good support material because it enhances the stability and reactivity of the Pd-based alloy clusters supported on PNG. Full article
(This article belongs to the Special Issue Electronic Structure Theory of Low Dimensional Materials)
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27 pages, 10717 KiB  
Article
Computational and Experimental Study of Nonlinear Optical Susceptibilities of Composite Materials Based on PVK Polymer Matrix and Benzonitrile Derivatives
by Lucia Mydlova, Bouchta Sahraoui, Karolina Waszkowska, Houda El Karout, Malgorzata Makowska-Janusik and Anna Migalska-Zalas
Materials 2022, 15(6), 2073; https://doi.org/10.3390/ma15062073 - 11 Mar 2022
Cited by 5 | Viewed by 1767
Abstract
Theoretical and experimental investigations of the linear and nonlinear optical properties of composite materials based on the (Z)-4-(1-cyano-2-(5-methylfuran-2-yl)vinyl)benzonitrile molecule named as A, the (Z)-4-(2-(benzofuran-2-yl)-1-cyanovinyl)benzonitrile named as B and the (Z)-4-(2-(4-(9H-carbazol-9-yl)phenyl)-1-cyanovinyl)benzonitrile molecule named as C embedded into poly(1-vinylcarbazole) (PVK) polymer matrix were performed. The [...] Read more.
Theoretical and experimental investigations of the linear and nonlinear optical properties of composite materials based on the (Z)-4-(1-cyano-2-(5-methylfuran-2-yl)vinyl)benzonitrile molecule named as A, the (Z)-4-(2-(benzofuran-2-yl)-1-cyanovinyl)benzonitrile named as B and the (Z)-4-(2-(4-(9H-carbazol-9-yl)phenyl)-1-cyanovinyl)benzonitrile molecule named as C embedded into poly(1-vinylcarbazole) (PVK) polymer matrix were performed. The electronic and optical properties of A, B, and C molecules in a vacuum and PVK were calculated. The guest–host polymer structures for A, B, and C molecules in PVK were modeled using molecular dynamics simulations. The spatial distribution of chromophores in the polymer matrix was investigated using the intermolecular radial distribution (RDF) function. The reorientation of A, B, and C molecules under the influence of the external electric field was investigated by measuring the time-dependent arrangement of the angle between the dipole moment of the chromophore and the external electric field. The polarizabilities and hyperpolarizabilities of tested compounds have been calculated applying the DFT/B3LYP functional. The second- and third-order nonlinear optical properties of the molecule/PVK thin film guest–host systems were investigated by the Maker fringes technique in the picosecond regime at the fundamental wavelength of 1064 nm. The experimental results were confirmed and explained with theoretical simulations and were found to be in good agreement. The modeling of the composites in volumetric and thin-film form explains the poling phenomena caused by the external electric field occurring with the confinement effect. Full article
(This article belongs to the Special Issue Electronic Structure Theory of Low Dimensional Materials)
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Review

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37 pages, 23480 KiB  
Review
Engineering 2D Materials for Photocatalytic Water-Splitting from a Theoretical Perspective
by Mukesh Jakhar, Ashok Kumar, Pradeep K. Ahluwalia, Kumar Tankeshwar and Ravindra Pandey
Materials 2022, 15(6), 2221; https://doi.org/10.3390/ma15062221 - 17 Mar 2022
Cited by 44 | Viewed by 4651
Abstract
Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve high-yield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties [...] Read more.
Splitting of water with the help of photocatalysts has gained a strong interest in the scientific community for producing clean energy, thus requiring novel semiconductor materials to achieve high-yield hydrogen production. The emergence of 2D nanoscale materials with remarkable electronic and optical properties has received much attention in this field. Owing to the recent developments in high-end computation and advanced electronic structure theories, first principles studies offer powerful tools to screen photocatalytic systems reliably and efficiently. This review is organized to highlight the essential properties of 2D photocatalysts and the recent advances in the theoretical engineering of 2D materials for the improvement in photocatalytic overall water-splitting. The advancement in the strategies including (i) single-atom catalysts, (ii) defect engineering, (iii) strain engineering, (iv) Janus structures, (v) type-II heterostructures (vi) Z-scheme heterostructures (vii) multilayer configurations (viii) edge-modification in nanoribbons and (ix) the effect of pH in overall water-splitting are summarized to improve the existing problems for a photocatalytic catalytic reaction such as overcoming large overpotential to trigger the water-splitting reactions without using cocatalysts. This review could serve as a bridge between theoretical and experimental research on next-generation 2D photocatalysts. Full article
(This article belongs to the Special Issue Electronic Structure Theory of Low Dimensional Materials)
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