Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/EF16_019%2F0000778" target="_blank" >EF16_019/0000778: Centrum pokročilých aplikovaných přírodních věd</a><br>

Návaznosti

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

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Chemistry of Materials

ISSN

0897-4756

e-ISSN

1520-5002

Svazek periodika

34

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

10279-10290

Kód UT WoS článku

000891805500001

EID výsledku v databázi Scopus

2-s2.0-85143636978