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Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration

Brumme, Thomas ; Calandra, Matteo ; Mauri, Francesco

Physical review. B, Condensed matter and materials physics, 2014-06, Vol.89 (24), Article 245406 [Periódico revisado por pares]

American Physical Society

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  • Título:
    Electrochemical doping of few-layer ZrNCl from first principles: Electronic and structural properties in field-effect configuration
  • Autor: Brumme, Thomas ; Calandra, Matteo ; Mauri, Francesco
  • Assuntos: Chemical Sciences ; Condensed matter ; Doping ; Electronic structure ; Electronics ; Fermi surfaces ; General Physics ; Mathematical analysis ; Phase diagrams ; Physics ; Superconductivity
  • É parte de: Physical review. B, Condensed matter and materials physics, 2014-06, Vol.89 (24), Article 245406
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
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  • Descrição: We develop a first-principles theoretical approach to doping in field-effect devices. The method allows for calculation of the electronic structure as well as complete structural relaxation in field-effect configuration using density-functional theory. We apply our approach to ionic-liquid-based field-effect doping of monolayer, bilayer, and trilayer ZrNCl and analyze in detail the structural changes induced by the electric field. We show that, contrary to what is assumed in previous experimental works, only one ZrNCl layer is electrochemically doped and that this induces large structural changes within the layer. Surprisingly, despite these structural and electronic changes, the density of states at the Fermi energy is independent of the doping. Our findings imply a substantial revision of the phase diagram of electrochemically doped ZrNCl and elucidate crucial differences with superconductivity in Li-intercalated bulk ZrNCl.
  • Editor: American Physical Society
  • Idioma: Inglês

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