Special Issue "Multiscale Modeling of Emerging Two-Dimensional (2D) Materials and Devices"

A special issue of Coatings (ISSN 2079-6412).

Deadline for manuscript submissions: 31 July 2020.

Special Issue Editors

Dr. Bohayra Mortazavi
E-Mail Website
Guest Editor
Institut für Kontinuumsmechanik, Leibniz Universität Hannover, Appelstraße 11, 30167 Hannover, Germany
Interests: multiscale modeling; advanced materials; molecular dynamics; finite element; density functional theory
Prof. Dr. Gianaurelio Cuniberti
E-Mail Website
Guest Editor
Chair of Materials Science and Nanotechnology, Dresden University of Technology, 01069 Dresden, Germany
Interests: molecular and organic electronics; bionanotechnology; nanostructures; methods development
Special Issues and Collections in MDPI journals

Special Issue Information

Dear Colleagues,

Recent advances and successes in the fabrication of two-dimensional (2D) materials with exceptional physical, electronic, optical, and mechanical properties have provided new possibilities to design advanced and more efficient devices. Since experimental studies at the nanoscale level are complicated, expensive, and time-consuming, computer simulations are inevitable to evaluate the intrinsic properties of 2D materials and design novel structures on the basis of this novel and advancing class of materials. In this Special Issue, we welcome high-quality and original research articles focusing on the multiscale modeling of structures and devices, exploiting the wonderful properties of 2D materials.

In particular, the topics of interest include, but are not limited to:

  • First-principles density functional theory calculations;
  • Ab-initio molecular dynamics simulations;
  • Classical molecular dynamics simulations of thermal and mechanical properties;
  • Application of artificial intelligence in the design and optimization of 2D nanostructures;
  • Machine learning and prediction of novel 2D materials;
  • Computer reconstruction of nanostructured materials;
  • Statistical methods for the evaluation of nanostructured materials properties;
  • Modelling of rechargeable metal-ion batteries;
  • 2D nanomaterials for energy application;
  • Multiscale modelling of solar cells and fuel cells;
  • Multiscale modelling of nanocomposite materials;
  • Finite element and continuum modelling of nanostructured materials;
  • Micromechanical theories;
  • First-principles methods for the modelling of heat conduction at the nanoscale;
  • Charge and heat transport in 2D materials and heterostructures.

Dr. Bohayra Mortazavi
Prof. Dr. Gianaurelio Cuniberti
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 papers will be 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. Coatings 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 1600 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.

Published Papers (3 papers)

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Research

Open AccessCommunication
Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applications
Coatings 2019, 9(8), 522; https://doi.org/10.3390/coatings9080522 - 16 Aug 2019
Cited by 1
Abstract
Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, [...] Read more.
Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and transport properties. In this short communication, we conducted density functional theory simulations to explore the prospect of SiP, SiAs, GeP and GeAs nanosheets for the water-splitting application. The semiconducting gaps of stress-free SiP, SiAs, GeP and GeAs monolayers were estimated to be 2.59, 2.34, 2.30 and 2.07 eV, respectively, which are within the desirable ranges for the water splitting. Moreover, all the considered nanomaterials were found to yield optical absorption in the visible spectrum, which is a critical feature for the employment in the solar water splitting systems. Our results furthermore confirm that the valence and conduction band edge positions in SiP, SiAs, GeP and GeAs monolayers also satisfy the requirements for the water splitting. Our results highlight the promising photocatalytic characteristics of SiP, SiAs, GeP and GeAs nanosheets for the application in solar water splitting and design of advanced hydrogen fuel cells. Full article
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Open AccessArticle
First Principles Study of Gas Molecules Adsorption on Monolayered β-SnSe
Coatings 2019, 9(6), 390; https://doi.org/10.3390/coatings9060390 - 17 Jun 2019
Cited by 1
Abstract
For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of [...] Read more.
For the purpose of exploring the application of two-dimensional (2D) material in the field of gas sensors, the adsorption properties of gas molecules, CO, CO2, CH2O, O2, NO2, and SO2 on the surface of monolayered tin selenium in β phase (β-SnSe) has been researched by first principles calculation based on density functional theory (DFT). The results indicate that β-SnSe sheet presents weak physisorption for CO and CO2 molecules with small adsorption energy and charge transfers, which show that a β-SnSe sheet is not suitable for sensing CO and CO2. The adsorption behavior of CH2O molecules adsorbed on a β-SnSe monolayer is stronger than that of CO and CO2, revealing that the β-SnSe layer can be applied to detect CH2O as physical sensor. Additionally, O2, NO2, and SO2 are chemically adsorbed on a β-SnSe monolayer with moderate adsorption energy and considerable charge transfers. All related calculations reveal that β-SnSe has a potential application in detecting and catalyzing O2, NO2, and SO2 molecules. Full article
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Open AccessArticle
Molecular Dynamics Study on the Tribological Properties of Phosphorene/Polyethylene Composites
Coatings 2019, 9(5), 342; https://doi.org/10.3390/coatings9050342 - 26 May 2019
Cited by 1
Abstract
This study aimed to investigate the mechanism of phosphorene in enhancing the friction behaviors of polyethylene using molecular dynamics. A sliding model was constructed to investigate the coefficient of friction and abrasion rate of composites by applying a tangential velocity on a rigid [...] Read more.
This study aimed to investigate the mechanism of phosphorene in enhancing the friction behaviors of polyethylene using molecular dynamics. A sliding model was constructed to investigate the coefficient of friction and abrasion rate of composites by applying a tangential velocity on a rigid tip. Both the size and number of layers of phosphorene had positive effects on the friction force of composites but through different mechanisms. The former was because the interaction between phosphorene and polyethylene increased with the size of phosphorene, while the latter was through influencing the thermal transport across phosphorene and polyethylene interfaces. The rate of improvement decreased with the increased layer number of phosphorene due to the fact that the phosphorene tended to congregate together and thus formed multi-layer agglomerates. The friction behavior of the composites was highly anisotropic because of the high divergence of potential-energy on the phosphorene surface. These findings have provided insights into enhancing the friction behavior of polymer filled by phosphorene. Full article
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