Substitutional doping of two-dimensional semiconducting transition metal dichalcogenides such as $\mathrm{Mo}{\mathrm{S}}_2$ offers a stable and promising route for tailoring their electrical, optical, and magnetic properties. We perform density functional theory calculations for two promising transition metal dopants, Re and Nb, and their defect complexes with intrinsic S vacancies in $\mathrm{Mo}{\mathrm{S}}_2$. We compute the formation energy of each dopant and complex in different charge states utilizing a charge correction scheme that enables us to accurately predict the charge transition levels and complex binding energies, as well as characterize their electronic properties. We predict remarkably different behavior between Re and Nb dopants and their defect complexes: Re dopants can form complexes with S vacancies which quench the $n$-type doping of ${\mathrm{Re}}_{\mathrm{Mo}}$, while Nb dopants are unlikely to form such complexes and their $p$-type doping properties appear to be less sensitive to the presence of S vacancies.

中文翻译：

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单层MoS2中带电掺杂物和掺杂物-空位缺陷复合物的第一性原理研究

二维半导体过渡金属二卤化物的取代掺杂 $莫{\mathrm{小号}}_2$为定制其电，光和磁性能提供了稳定而有希望的途径。我们对两种有前途的过渡金属掺杂剂Re和Nb以及它们的固有S空位缺陷配合物进行密度泛函理论计算。$莫{\mathrm{小号}}_2$。我们利用电荷校正方案计算不同电荷状态下每种掺杂物和复合物的形成能，该校正方法使我们能够准确预测电荷跃迁能级和复合键合能，并表征其电子性质。我们预测Re和N掺杂物及其缺陷配合物之间的行为将显着不同：:掺杂物可形成具有S空位的配合物，从而淬灭$ñ$型掺杂 ${\mathrm{回覆}}_{莫}$，而Nb掺杂剂不太可能形成这种络合物及其 $p$型掺杂特性似乎对S空位的存在不那么敏感。