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Computational Low-Dimensional Materials: Atomically Precise Design and Innovation

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".

Deadline for manuscript submissions: closed (1 October 2021) | Viewed by 1950

Special Issue Editors

School of Physics, Dalian University of Technology, Dalian, China
Interests: computational materials science; low-dimensional materials; surface and interface; advanced catalyst
School of Physics, Dalian University of Technology, Dalian, China
Interests: computational condensed matter physics; cluster science; low-dimensional materials; quantum chemistry

Special Issue Information

Dear Colleagues,

Computational modeling based on state-of-the-art electronic structure calculations provides powerful tools for discovering new materials and predicting their fundamental properties. Low-dimensional materials are a research area that benefits from these tools. Featuring a strong quantum confinement effect, these novel materials exhibit peculiar electronic structures and unprecedented properties, and they have great potential in those emerging technologies. During the past few decades, computational power, speed, and accuracy have largely improved thanks to the increasing availability of massively parallel computers. Screening of abundant low-dimensional materials with particular functions and unveiling their structure-property relationships are possible using high-throughput calculations and machine learning techniques, which have accelerated the development of new materials and devices. This Special Issue on "Computational Low-Dimensional Materials: Atomically Precise Design and Innovation" will provide an open forum for researchers to share their investigations in this vigorous field and increase their chances to interact with experimental and industrial parties. Contributions to this issue, in the form of either original research articles or review articles, may cover all kinds of low-dimensional systems with definite compositions and structures, including atomic and molecular clusters, one-dimensional nanowires and nanotubes, and two-dimensional materials. This issue intends to convey innovative insights into the atomically precise design of low-dimensional materials with new physical phenomena or desired functionalities using advanced computational approaches and related applications that may include but are not limited to electronics, optoelectronics, optics, spintronics, sensors, catalysts, energy conversion and storage, and environmental protection. Multidisciplinary methodology developments for structure prediction, knowledge discovery in materials databases, and inverse design based on structure-property relationships are also welcome.

Prof. Dr. Si Zhou
Prof. Dr. Jijun 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. Molecules 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 2700 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

  • atomic and molecular clusters
  • nanowires and nanotubes
  • Two-dimensional materials
  • nanoscale devices
  • atomically precise design
  • structure-property relationships
  • Ab initio calculation
  • high-throughput computing
  • machine learning

Published Papers (1 paper)

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Research

12 pages, 3589 KiB  
Article
Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
by Yukai Zhang, Xin Qu, Lihua Yang, Xin Zhong, Dandan Wang, Jian Wang, Baiyang Sun, Chang Liu, Jian Lv and Jinghai Yang
Molecules 2021, 26(21), 6404; https://0-doi-org.brum.beds.ac.uk/10.3390/molecules26216404 - 23 Oct 2021
Viewed by 1572
Abstract
Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed α-TeB and β-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. [...] Read more.
Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed α-TeB and β-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the two structures are indirect bandgap semiconductors with bandgaps of 2.3 and 2.1 eV, respectively. The hole mobility of the β-TeB sheet is up to 6.90 × 102 cm2 V−1 s−1. By reconstructing the two structures, we identified two new horizontal and lateral heterostructures, and the lateral heterostructure presents a direct band gap, indicating more probable applications could be further explored for TeB sheets. Full article
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