论文标题
复杂三维过渡金属硫化物的宠物图
Pettifor Maps of Complex Ternary Two-dimensional Transition Metal Sulphides
论文作者
论文摘要
合金是一种既定的策略,旨在调整所需应用的散装化合物的性质。随着纳米技术的出现,可以将相同的策略应用于技术应用的2D材料,例如单层晶体管和固体润滑剂。在这里,我们对过渡金属二硫化物(TMD)家族中替代2D合金的相行为进行系统分析。相位行为是根据标准仪的量化的,并根据能量景观的多体扩展进行了基准测试。我们展示了如何直接将标准仪直接用作建立相空间中有理搜索策略的起点,从而允许对属性进行进一步的计算预测和分析。此处介绍的结果还构成了通过一系列合成技术合成TMDS二元合金的有用指南。
Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer transistors and solid lubricants. Here we present a systematic analysis of the phase behaviour of substitutional 2D alloys in the Transition Metal Disulphides (TMD) family. The phase behaviour is quantified in terms of a metastability metric and benchmarked against many-body expansion of the energy landscape. We show how the metastability metric can be directly used as starting point for setting up rational search strategies in phase space, thus allowing for targeted further computational prediction and analysis of properties. The results presented here also constitute a useful guideline for synthesis of TMDs binary alloys via a range of synthesis techniques.