Quantum Flexoelectricity in Low Dimensional Systems

Abstract

Symmetry breaking at surfaces and interfaces and the capability to support large strain gradients in nanoscale systems enable new forms of electromechanical coupling. Here we introduce the concept of quantum flexoelectricity, a phenomenon that is manifested when the mechanical deformation of non-polar quantum systems results in the emergence of net dipole moments and hence linear electromechanical coupling proportional to local curvature. The concept is illustrated in carbon systems, including polyacetylene and nano graphitic ribbons. Using density functional theory calculations for systems made of up to 400 atoms, we determine the flexoelectric coefficients to be of the order of ~ 0.1 e, in agreement with the prediction of linear theory. The implications of quantum flexoelectricity on electromechanical device applications, and physics of carbon based materials are discussed.

15 pages, 3 figures

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• Half-Metallic Graphene Nanoribbons
• Veselago Lens for Electrons: Focusing and Caustics in Graphene p-n Junctions
• Strain Gradients in Epitaxial Ferroelectrics

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• Nanoscale Electromechanics of Paraelectric Materials with Mobile Charges: Size effects and Nonlinearity of Electromechanical Response of SrTiO3 Films
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• Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures
• High flexoelectric constants in Janus transition-metal dichalcogenides
• Disentangling stress and curvature effects in layered 2D ferroelectric CuInP2S6
• Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles
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• Nonlinear Flexoelectricity in Non-centrosymmetric Crystals
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• Phase Diagrams of Single Layer Two-Dimensional Transition Metal Dichalcogenides: Landau Theory
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• New trends in the nanophysics of ferroics, relaxors and multiferroics
• Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles
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