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Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys.

ABSTRACT: 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.

SUBMITTER: Silva A

PROVIDER: S-EPMC9753562 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature

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Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys.

Silva Andrea A Cao Jiangming J Polcar Tomas T Kramer Denis D

Chemistry of materials : a publication of the American Chemical Society 20221129 23

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 ...[more]

PMID: 36530938

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Project description:Two-dimensional materials, in particular transition metal dichalcogenides (TMDs), have attracted a nascent interest in the implementation of memristive architectures. In addition to being functionally similar to synapses, their nanoscale footprint promises to achieve the high density of a biological neural network in the context of neuromorphic computing. However, in order to advance from the current exploratory phase and reach reliable and sound memristive performances, an understanding of the underlying physical mechanisms in TMD memristors seems imperative. Despite the distinctive transport medium inherent to multilayer TMDs, the memristance is routinely attributed to defects or metal atoms present in the system, with their precise contribution remaining elusive. Specifically, the role of intrinsic point defects in the formation of conductive channels, although shown for monolayer TMDs, is not conclusively studied for multilayer samples. In this work, using density functional theory (DFT) and nonequilibrium Green's function (NEGF) formalism, a systematic study is carried out to analyze the impact that defects and metal atoms produce on the out-of-plane conductivity of multilayer TMDs. MoS2, a representative of the 2H structural configuration, and PtS2, a representative of the 1T structure, the most common crystal arrangements among TMDs, are used for this analysis. It is found that the intrinsic sulfur vacancies, which are the dominant defects present in both TMDs, appear to be insufficient in causing resistive switching on the application of an external bias. The claim that the intrinsic point defects on their own can realize a valence change memory-type device by providing a controllable conductive channel through the van der Waals structure seems, according to our study, improbable. The presence of metallic atoms is demonstrated to be essential to trigger the memristive mechanism, emphasizing the proper choice of a metal electrode as being critical in the fabrication and optimization of memristors using TMDs.

Dataset Information

Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys.

Publications

Design Guidelines for Two-Dimensional Transition Metal Dichalcogenide Alloys.

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