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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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