Charge doping zirconium nitride halide monolayers

Luisa Zárate-Aldava; Andrés R. Botello-Méndez

doi:10.1016/j.cplett.2021.139128

Charge doping zirconium nitride halide monolayers

Luisa Zárate-Aldava, Andrés R. Botello-Méndez^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

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.

Original language	English
Article number	139128
Journal	Chemical Physics Letters
Volume	786
DOIs	https://doi.org/10.1016/j.cplett.2021.139128
Publication status	Published - Jan 2022
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2021 Elsevier B.V.

Funding

The authors acknowledge support from CONACYT grants A1-S-14407 and 1564464. The numerical calculations were carried out in clusters at the Institute of Physics (UNAM).

Funders	Funder number
Consejo Nacional de Ciencia y Tecnología - Paraguay	1564464, A1-S-14407

Keywords

Density functional theory
Many body perturbation theory
Superconducting properties
Transition metal nitride halides
Two dimensional materials

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10.1016/j.cplett.2021.139128

Cite this

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title = "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.",

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doi = "10.1016/j.cplett.2021.139128",

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AU - Botello-Méndez, Andrés R.

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Charge doping zirconium nitride halide monolayers

Abstract

Bibliographical note

Funding

Keywords

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