Direct and Converse Flexoelectricity in Two-Dimensional Materials.
Phys Rev Lett
; 127(21): 216801, 2021 Nov 19.
Article
em En
| MEDLINE
| ID: mdl-34860115
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, 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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Phys Rev Lett
Ano de publicação:
2021
Tipo de documento:
Article
País de afiliação:
Espanha