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Theoretical Calculation and Simulation of Energy Materials
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Theoretical Calculation and Simulation of Energy Materials

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

Deadline for manuscript submissions: 10 August 2024 | Viewed by 1949

Special Issue Editor

Prof. Dr. Shiyu Du

E-Mail Website
Guest Editor
Engineering Laboratory of Advanced Energy Materials, Ningbo Institute of Materials Technology & Engineering, Chinese Academy of Sciences, Ningbo 315201, China
Interests: energy materials; theoretical investigations; 2D materials; materials informatics

Special Issue Information

Dear Colleagues,

This Special Issue aims to collect new advances in theoretical investigations on novel energy materials. We encourage the report of supercomputing applications in design and performance prediction on materials for various applications toward energy storage as well as energy conversion, including sensors, supercapacitors, lithium-ion batteries, and so on. Both bulk materials and low-dimensional materials are of interest in this collection. The content may cover electronic structures, microstructural evolution, defect formation and growth, and their influence on physical properties. Discoveries in both new materials and new development in computational methodology and physical models can make significant contributions. The computational tool may include but not be limited to first principal calculations, molecular dynamics simulation, phase field modeling, and even multiscale calculations. Moreover, the exploration and application of materials informatics or big data techniques are also welcomed. Most manuscripts in this issue will be original research articles, but we also welcome a few review articles that provide outlooks to guide the community of computational materials science.

Prof. Dr. Shiyu Du
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. 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

  • energy materials
  • theoretical investigations
  • 2D materials
  • materials informatics

Published Papers (2 papers)

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Research

16 pages, 7839 KiB  
Article
DFT Investigation of the Structural, Electronic, and Optical Properties of AsTi (Bi)-Phase ZnO under Pressure for Optoelectronic Applications
by Muhammad Adnan, Qingbo Wang, Najamuddin Sohu, Shiyu Du, Heming He, Zhenbo Peng, Zhen Liu, Xiaohong Zhang and Chengying Bai
Materials 2023, 16(21), 6981; https://doi.org/10.3390/ma16216981 - 31 Oct 2023
Viewed by 798
Abstract
Pressure-induced phases of ZnO have attracted considerable attention owing to their excellent electronic and optical properties. This study provides a vital insight into the electronic structure, optical characteristics, and structural properties of the AsTi (Bi) phase of ZnO under high pressure [...] Read more.
Pressure-induced phases of ZnO have attracted considerable attention owing to their excellent electronic and optical properties. This study provides a vital insight into the electronic structure, optical characteristics, and structural properties of the AsTi (Bi) phase of ZnO under high pressure via the DFT-based first-principles approach. The phase transformation from BN(Bk) to the Bi phase of ZnO is estimated at 16.1 GPa using local density approximation, whereas the properties are explored precisely by the hybrid functional B3LYP. The electronic structure exploration confirms that the Bi phase is an insulator with a wider direct bandgap, which expands by increasing pressure. The dielectric function evidenced that the Bi phase behaves as a dielectric in the visible region and a metallic material at 18 eV. Optical features such as the refractive index and loss function revealed the transparent nature of the Bi phase in the UV range. Moreover, the considered Bi phase is found to possess a high absorption coefficient in the ultraviolet region. This research provides strong theoretical support for the development of Bi-phase ZnO-based optoelectronic and photovoltaic devices. Full article
(This article belongs to the Special Issue Theoretical Calculation and Simulation of Energy Materials)
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11 pages, 3877 KiB  
Article
Structural, Electronic, and Mechanical Properties of Zr2SeB and Zr2SeN from First-Principle Investigations
by Xiaojing Bai, Ke Chen, Kan Luo, Nianxiang Qiu, Qing Huang, Qi Han, Haijing Liang, Xiaohong Zhang and Chengying Bai
Materials 2023, 16(15), 5455; https://doi.org/10.3390/ma16155455 - 03 Aug 2023
Viewed by 756
Abstract
MAX phases have exhibited diverse physical properties, inspiring their promising applications in several important research fields. The introduction of a chalcogen atom into a phase of MAX has further facilitated the modulation of their physical properties and the extension of MAX family diversity. [...] Read more.
MAX phases have exhibited diverse physical properties, inspiring their promising applications in several important research fields. The introduction of a chalcogen atom into a phase of MAX has further facilitated the modulation of their physical properties and the extension of MAX family diversity. The physical characteristics of the novel chalcogen-containing MAX 211 phase Zr2SeB and Zr2SeN have been systematically investigated. The present investigation is conducted from a multi-faceted perspective that encompasses the stability, electronic structure, and mechanical properties of the system, via the employment of the first-principles density functional theory methodology. By replacing C with B/N in the chalcogen-containing MAX phase, it has been shown that their corresponding mechanical properties are appropriately tuned, which may offer a way to design novel MAX phase materials with enriched properties. In order to assess the dynamical and mechanical stability of the systems under investigation, a thorough evaluation has been carried out based on the analysis of phonon dispersions and elastic constants conditions. The predicted results reveal a strong interaction between zirconium and boron or nitrogen within the structures of Zr2SeB and Zr2SeN. The calculated band structures and electronic density of states for Zr2SeB and Zr2SeN demonstrate their metallic nature and anisotropic conductivity. The theoretically estimated Pugh and Poisson ratios imply that these phases are characterized by brittleness. Full article
(This article belongs to the Special Issue Theoretical Calculation and Simulation of Energy Materials)
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