2024-03-28T21:40:12Z
https://tsukuba.repo.nii.ac.jp/oai
oai:tsukuba.repo.nii.ac.jp:02000083
2022-12-27T23:42:20Z
117:133
117:7557
3:62:5296:1623398509573
Carrier Redistribution in van der Waals Nanostructures Consisting of Bilayer Graphene and Buckybowl : Implications for Piezoelectric Devices
MARUYAMA, Mina
マルヤマ, ミナ
丸山, 実那
OKADA, Susumu
オカダ, ススム
岡田, 晋
The geometric and electronic structures of a complex nanomaterial consisting of a sumanene (C21H12) and bilayer graphene are investigated in terms of the molecular conformation between the layers using density functional theory. Our calculations indicated that the sumanene-intercalated bilayer graphene is the key material for designing the piezoelectric devices capable of supplying an electric energy density of 30 μWh/cm2. The dipole moment of a bowl-shaped hydrocarbon sumanene induces an electrostatic potential difference between the graphene layers, resulting in charge transfer between the graphene layers. Holes and electrons are induced on the graphene layers located at the convex and edge sides of sumanene, respectively, with the densities of 4.4 × 1012 and 6.6 × 1011/cm2. Furthermore, the two-dimensional nanospacing between the graphene layers changes the molecular conformation of sumanene from a bowl to flat structure at 0.8 GPa.
journal article
American Chemical Society
2021-03-26
application/pdf
ACS Applied Nano Materials
3
4
3007
3012
2574-0970
https://tsukuba.repo.nii.ac.jp/record/2000083/files/ACSanm_4.pdf
eng
https://doi.org/10.1021/acsanm.1c00131
© 2021 American Chemical Society
This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Nano Material, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acsanm.1c00131.
open access