posted on 2024-01-10, 17:37authored byRijan Karkee, David A. Strubbe
The
distorted phases of monolayer 1T-MoS2 have distinct
electronic properties, with potential applications in optoelectronics,
catalysis, and batteries. We theoretically investigate the use of
Ni-doping to generate distorted 1T phases and find not only the ones
usually reported but also two further phases (3 × 3 and 4 ×
4), depending on the concentration and the substitutional or adatom
doping site. Corresponding pristine phases are stable after removal
of dopants, which might offer a potential route to experimental synthesis.
We find large ferroelectric polarizations, most notably in 3 ×
3 whichcompared to the recently measured 1T″has
100 times greater ferroelectric polarization, a lower energy, and
a larger band gap. Doped phases include exotic multiferroic semimetals,
ferromagnetic polar metals, and improper ferroelectrics with only
in-plane polarization switchable. The pristine phases have unusual
multiple gaps in the conduction bands with possible applications for
intermediate band solar cells, transparent conductors, and nonlinear
optics.