Two-dimensional transition metal dichalcogenides have gained great attention because of their peculiar physical properties that make them interesting for a wide range of applications. Lately, alloying between different transition metal dichalcogenides has been proposed as an approach to control two-dimensional phase stability and to obtain compounds with tailored characteristics. In this theoretical study, we predict the phase diagram and the electronic properties of Mo x Ti1−x S2 at varying stoichiometry and show how the material is metallic, when titanium is the predominant species, while it behaves as a p-doped semiconductor, when approaching pure MoS2 composition. Correspondingly, the thermodynamically most stable phase switches from the tetragonal to the hexagonal one. Further, we present an example which shows how the proposed alloys can be used to obtain new vertical two-dimensional heterostructures achieving effective electron/hole separation.

中文翻译：

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通过第一性原理模拟预测 MoxTi1-xS2 单层的结构和电子特性

二维过渡金属二硫属元素化物因其独特的物理性质而受到广泛关注，这使它们具有广泛的应用前景。最近，不同过渡金属二硫属元素化物之间的合金化已被提议作为一种控制二维相稳定性并获得具有定制特性的化合物的方法。在这项理论研究中，我们预测了不同化学计量比下 Mo x Ti1-x S2 的相图和电子特性，并展示了材料如何是金属的，当钛是主要物质时，而它表现为 p 掺杂半导体，当接近纯 MoS2 组成。相应地，热力学最稳定的相从四边形转变为六边形。更多，