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The distorted phases of monolayer 1T-MoS$_2$ have distinct electronicproperties, with potential applications in optoelectronics, catalysis, andbatteries. We theoretically investigate the use of Ni-doping to generatedistorted 1T phases, and find not only the ones usually reported but also twofurther phases (${3} \times {3}$ and ${4} \times {4}$), depending on theconcentration and the substitutional or adatom doping site. Correspondingpristine phases are stable after dopant removal, which might offer a potentialroute to experimental synthesis. We find large ferroelectric polarizations,most notably in ${3} \times {3}$ which -- compared to the recently measured1T$''$ -- has 100 times greater ferroelectric polarization, a lower energy, anda larger bandgap. Doped phases include exotic multiferroic semimetals,ferromagnetic polar metals, and improper ferroelectrics with only in-planepolarization switchable. The pristine phases have unusual multiple gaps in theconduction bands, with possible applications for intermediate band solar cells,transparent conductors, and nonlinear optics.

Panoply of Ni-Doping-Induced Reconstructions, Electronic Phases, and Ferroelectricity in 1T-MoS$_2$