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.

中文翻译：

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二维过渡金属二硫化物合金的设计指南

二维 (2D) 材料和过渡金属二硫化物 (TMD) 尤其处于纳米技术的前沿。为了针对工程应用定制它们的特性，合金化策略——在上个世纪成功用于大块金属——需要扩展到这种新型材料。在这里，我们对金属和硫族化物位点上 TMD 族中替代二维合金的相行为进行了系统分析。相行为根据亚稳定性度量进行量化，并根据第一原理对构型能量景观的系统计算筛选进行基准测试。由此产生的 Pettifor 图可用于识别化学空间的广泛趋势，并作为在相空间中建立合理搜索策略的起点，从而允许对可能的热力学稳定化合物的性质进行有针对性的计算分析。此处提供的结果也构成了通过一系列合成技术合成二元金属二维 TMD 合金的有用指南。