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Monolayer MoS$_2$ has promising applications in catalysis andoptoelectronics, which can be enhanced by transition-metal doping. The 1T phaseis metallic and also has several known distorted structures with distinctelectronic properties. We use density-functional theory to investigate theeffect of Ni-doping in 1T-MoS$_2$, considering adatom and substitutional sites,and find an array of distorted phases induced by Ni-doping, beyond the onestypically reported. Depending on concentration and site, Ni-doping inducesreconstructions to ${2} \times {2}$, $\sqrt{3} \times \sqrt{3}$ (in twodistinct phases), ${3} \times {3}$, and ${4} \times {4}$. The doped phasesbecome semiconducting in most cases, and a few are also magnetic. These phasesare metastable after removal of the dopant, offering a potential route to theexperimental synthesis of pristine distorted phases. Most of these distortedpristine phases show spontaneous polarization and are potential ferroelectricmaterials. We find that the pristine phases have distinct semiconductingelectronic structures, including several higher gaps in the conduction bands,which could have applications for transparent conductors, intermediate bandsolar cells, and nonlinear optics. Our calculations show that Ni-doping of 1Toffers a systematic route to different distorted phases of 1T-MoS$_2$, bothdoped and pristine, with a variety of electronic properties.

Panoply of doping-induced reconstructions and electronic phases in Ni-doped 1T-MoS$_2$