First principles electronic properties predictions of incommensurately layered 2D transition metal dichalcogenides*

We present a first principles approach applicable to incommensurate, 2D layered materials with unique electronic properties. Using an improved “sandwich” variant of our Mismatched INterface Theory (MINT) [1], we present results for charge doping, interlayer coupling, strain, and distortions in the single-particle density of states for multilayered NbSe₂ systems, contrasting our results with those for the related material NbS₂. Our results indicate, for example, that proximity of these TMD systems to rare-earth chalcogen rocksalt 2D materials can dope the TMD by more than 0.1 electron per Nb and can increase the single-particle density of states near the Fermi level.

References

[1] Gerber, E. et al., Physical Review Letters 124, 106804 (2020). doi:10.1103/PhysRevLett.124.106804