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

Abstract

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.

arXiv comment15 pages, 14 figures

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Mobility engineering and metal-insulator transition in monolayer MoS2
• Electrical Tuning of Valley Magnetic Moment via Symmetry Control
• Ab initio study of BaTiO3 and PbTiO3 surfaces in external electric fields
• Ab-initio study of gap opening and screening effects in gated bilayer graphene
• High-temperature Superconductivity in Layered Nitrides β-Li${}_x$MNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors
• Effects of static charging and exfoliation of layered crystals

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