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arXiv · 2010.08470

Direct and converse flexoelectricity in two-dimensional materials

Matteo Springolo·Miquel Royo·Massimiliano Stengel
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Abstract

Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. In particular, we show that the open-circuit voltage response to a flexural deformation is a fundamental linear-response property of the crystal that can be calculated within the primitive unit cell of the flat configuration. Applications to graphene, silicene, phosphorene, BN and transition-metal dichalcogenide monolayers reveal that two distinct contributions exist, respectively of purely electronic and lattice-mediated nature. Within the former, we identify a key $metric$ term, consisting in the quadrupolar moment of the unperturbed charge density. We propose a simple continuum model to connect our findings with the available experimental measurements of the converse flexoelectric effect.

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Matteo Springolo, Miquel Royo, Massimiliano Stengel. 2020-10-16. Direct and converse flexoelectricity in two-dimensional materials. https://doi.org/10.1103/physrevlett.127.216801

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