Charge doping zirconium nitride halide monolayers

Abstract

The observation of superconducting phases in transition metal nitride halides has sparked interest due to its unconventional and not yet fully understood mechanism. These materials have a layered structure, and can be exfoliated into quasi-two dimensional systems. The thinnest form of these materials are of particular interest for electric-double-layer field-effect transistor configurations. Here, we have studied the effect of charge doping on the structural and electronic structure of Zirconium-based nitride halides. We find that upon electron doping, the effective masses and the bands close to the Fermi energy change considerably. The effect of considering quasiparticles, with self energies within the G0W0 approximation, has also been addressed. This work aims to help build better models for understanding the superconducting properties of ZrNXs, and TMNXs in general.