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Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F22%3A00362728" target="_blank" >RIV/68407700:21230/22:00362728 - isvavai.cz</a>

  • Result on the web

    <a href="https://doi.org/10.1021/acs.chemmater.2c01390" target="_blank" >https://doi.org/10.1021/acs.chemmater.2c01390</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1021/acs.chemmater.2c01390" target="_blank" >10.1021/acs.chemmater.2c01390</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys

  • Original language description

    Two-dimensional (2D) materials and transition metal dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor their properties for engineering applications, alloying strategies-used successfully for bulk metals in the last century-need to be extended to this novel class of materials. Here we present a systematic analysis of the phase behavior of substitutional 2D alloys in the TMD family on both the metal and the chalcogenide site. The phase behavior is quantified in terms of a metastability metric and benchmarked against systematic computational screening of configurational energy landscapes from First-Principles. The resulting Pettifor maps can be used to identify broad trends across chemical spaces and as starting point for setting up rational search strategies in phase space, thus allowing for targeted computational analysis of properties on likely thermodynamically stable compounds. The results presented here also constitute a useful guideline for synthesis of binary metal 2D TMDs alloys via a range of synthesis techniques.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    20501 - Materials engineering

Result continuities

  • Project

    <a href="/en/project/EF16_019%2F0000778" target="_blank" >EF16_019/0000778: Center for advanced applied science</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2022

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Chemistry of Materials

  • ISSN

    0897-4756

  • e-ISSN

    1520-5002

  • Volume of the periodical

    34

  • Issue of the periodical within the volume

    23

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    12

  • Pages from-to

    10279-10290

  • UT code for WoS article

    000891805500001

  • EID of the result in the Scopus database

    2-s2.0-85143636978