Phase Stability and Raman/IR Signatures of Ni-Doped MoS${}_2$ from Density-Functional Theory Studies

Enrique Guerrero, Rijan Karkee, David A. Strubbe

Ni-doped MoS${}_2$ is a layered material with useful tribological, optoelectronic, and catalytic properties. Experiment and theory on doped MoS${}_2$ has focused mostly on monolayers o…