First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2
First-principles investigation of charged dopants and dopant-vacancy defect complexes in monolayer MoS2
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DOI：
10.1103/physrevmaterials.4.114002
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发表时间：
2020-11-05
影响因子：
3.4
通讯作者：
Hennig, Richard G.
中科院分区：
文献类型：
--
作者：
Tan, Anne Marie Z.;Freysoldt, Christoph;Hennig, Richard G.
二维半导体过渡金属二硫属化物（例如 MoS2）的替代掺杂为调整其电学、光学和磁性能提供了稳定且有前景的途径。我们对两种有前景的过渡金属掺杂剂 Re 和 Nb 及其与 MoS2 中固有 S 空位的缺陷配合物进行了密度泛函理论计算。我们利用电荷校正方案计算不同电荷状态下每种掺杂剂和络合物的形成能，该方案使我们能够准确预测电荷跃迁水平和络合物结合能，并表征它们的电子特性。我们预测 Re 和 Nb 掺杂剂及其缺陷复合物之间存在显着不同的行为：Re 掺杂剂可以与 S 空位形成复合物，从而淬灭 Re-Mo 的 n 型掺杂，而 Nb 掺杂剂不太可能形成这种复合物，并且它们的 p 型掺杂特性似乎对 S 空位的存在不太敏感。
Substitutional doping of two-dimensional semiconducting transition metal dichalcogenides such as MoS2 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 MoS2. 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 Re-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.