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Micromachines
Special Issues
Nanostructures in Energy and Sensing Applications
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Nanostructures in Energy and Sensing Applications

A special issue of Micromachines (ISSN 2072-666X). This special issue belongs to the section "D：Materials and Processing".

Deadline for manuscript submissions: closed (31 August 2021) | Viewed by 6415

Special Issue Editor

Dr. Pouya Partovi-Azar

E-Mail Website
Guest Editor
Institute of Chemistry, Martin-Luther-University Halle-Wittenberg, Von-Danckelmann-Platz 4, 06120 Halle (Saale), Germany
Interests: computational materials science; first-principles calculations; spectroscopy simulations; energy materials

Special Issue Information

Dear Colleagues,

Nanostructures are nowadays widely used in a vast variety of applications, thanks to their peculiar physical and chemical properties, which are mainly brought about by their low dimensionality. Two of the most important fields in which the use of nanostructures have lead to great improvements in the past decades are energy systems and sensing applications. In the field of energy materials, it is now known that the nanostructured electrodes and nanocomposites can improve the energy density, safety, and cycling-life of lithium-based batteries. For example, carbon-based nanostructures are usually combined with sulfur in order to improve the electrical conductivity of the cathode in lithium-sulfur batteries. Moreover, it has been shown that the improved electrical conductivity can even be accompanied by cathode protection via utilisation of novel sulfur/carbon nanocomposite which results in higher battery performance. As another example, silicon-based nanostructures can be designed in such a way that their absorption range of the electromagnetic wavelengths is improved. Such nanostructures have been shown to considerably increase the efficiency of solar cells. Nanostructures have also been employed to design more efficient gas, humidity, pressure, and (bio)molecule sensors with shorter response time and improved sensitivity. For example, diamondoids (carbon nanoparticles with similar atomic structure and hybridisation as bulk diamond) have been recently used as probes for DNA sensing, which in turn, together with engineered nanomaterials can provide a new platform for single nucleotide identification and sequencing. The current Special Issue covers the most recent theoretical and experimental studies on nanostructure materials used in the fields of energy and sensing.

Dr. Pouya Partovi-Azar
Guest Editor

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. Micromachines 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

  • Nanostructures
  • Energy materials
  • Photovoltaics
  • Bio- and photosensors

Published Papers (3 papers)

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Research

9 pages, 1026 KiB  
Article
Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase
by Pouya Partovi-Azar and Thomas D. Kühne
Micromachines 2021, 12(10), 1212; https://doi.org/10.3390/mi12101212 - 4 Oct 2021
Cited by 2 | Viewed by 1684
Abstract
We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in [...] Read more.
We demonstrate how to fully ascribe Raman peaks simulated using ab initio molecular dynamics to specific vibrations in the structure at finite temperatures by means of Wannier functions. Here, we adopt our newly introduced method for the simulation of the Raman spectra in which the total polarizability of the system is expressed as a sum over Wannier polarizabilities. The assignment is then based on the calculation of partial Raman activities arising from self- and/or cross-correlations between different types of Wannier functions in the system. Different types of Wannier functions can be distinguished based on their spatial spread. To demonstrate the predictive power of this approach, we applied it to the case of a cyclohexane molecule in the gas phase and were able to fully assign the simulated Raman peaks. Full article
(This article belongs to the Special Issue Nanostructures in Energy and Sensing Applications)
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9 pages, 1941 KiB  
Article
Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation
by Pouya Partovi-Azar and Daniel Sebastiani
Micromachines 2021, 12(6), 679; https://doi.org/10.3390/mi12060679 - 10 Jun 2021
Viewed by 1801
Abstract
Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized effective potentials instead of [...] Read more.
Recently, a new method [P. Partovi-Azar and D. Sebastiani, J. Chem. Phys. 152, 064101 (2020)] was proposed to increase the efficiency of proton transfer energy calculations in density functional theory by using the T1 state with additional optimized effective potentials instead of calculations at S1. In this work, we focus on proton transfer from six prototypical photoacids to neighboring water molecules and show that the reference proton dissociation curves obtained at S1 states using time-dependent density functional theory can be reproduced with a reasonable accuracy by performing T1 calculations at density functional theory level with only one additional effective potential for the acidic hydrogens. We also find that the extra effective potentials for the acidic hydrogens neither change the nature of the T1 state nor the structural properties of solvent molecules upon transfer from the acids. The presented method is not only beneficial for theoretical studies on excited state proton transfer, but we believe that it would also be useful for studying other excited state photochemical reactions. Full article
(This article belongs to the Special Issue Nanostructures in Energy and Sensing Applications)
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24 pages, 3422 KiB  
Article
Light-Scattering Simulations from Spherical Bimetallic Core–Shell Nanoparticles
by Francesco Ruffino
Micromachines 2021, 12(4), 359; https://doi.org/10.3390/mi12040359 - 26 Mar 2021
Cited by 2 | Viewed by 2297
Abstract
Bimetallic nanoparticles show novel electronic, optical, catalytic or photocatalytic properties different from those of monometallic nanoparticles and arising from the combination of the properties related to the presence of two individual metals but also from the synergy between the two metals. In this [...] Read more.
Bimetallic nanoparticles show novel electronic, optical, catalytic or photocatalytic properties different from those of monometallic nanoparticles and arising from the combination of the properties related to the presence of two individual metals but also from the synergy between the two metals. In this regard, bimetallic nanoparticles find applications in several technological areas ranging from energy production and storage to sensing. Often, these applications are based on optical properties of the bimetallic nanoparticles, for example, in plasmonic solar cells or in surface-enhanced Raman spectroscopy-based sensors. Hence, in these applications, the specific interaction between the bimetallic nanoparticles and the electromagnetic radiation plays the dominant role: properties as localized surface plasmon resonances and light-scattering efficiency are determined by the structure and shape of the bimetallic nanoparticles. In particular, for example, concerning core-shell bimetallic nanoparticles, the optical properties are strongly affected by the core/shell sizes ratio. On the basis of these considerations, in the present work, the Mie theory is used to analyze the light-scattering properties of bimetallic core–shell spherical nanoparticles (Au/Ag, AuPd, AuPt, CuAg, PdPt). By changing the core and shell sizes, calculations of the intensity of scattered light from these nanoparticles are reported in polar diagrams, and a comparison between the resulting scattering efficiencies is carried out so as to set a general framework useful to design light-scattering-based devices for desired applications. Full article
(This article belongs to the Special Issue Nanostructures in Energy and Sensing Applications)
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