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, boron nitride, 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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Oxides for new-generation electronics
Direct and Converse Flexoelectricity in Two-Dimensional Materials
Matteo Springolo, Miquel Royo, and Massimiliano Stengel
Physical Review Letters, Vol. 127, Iss. 21 — 19 November 2021
DOI: https://doi.org/10.1103/PhysRevLett.127.216801
DOI: https://doi.org/10.1103/PhysRevLett.127.216801
