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Published in: Journal of Materials Science 28/2021

16-07-2021 | Computation & theory

Piezoelectricity in three-dimensional carbon allotropes studied by first-principles calculations

Authors: Hui Wang, Shuwei Sun, Lingyao Kong, Wei Zhang, Ying Bai, Min Feng

Published in: Journal of Materials Science | Issue 28/2021

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Abstract

Researches on carbon materials have shown significant progress recently, which reveal that carbon can form many structures. Along with low-dimensional structures, three-dimensional carbon allotropes have been studied actively. Up to now, at least 822 three-dimensional carbon allotropes have been proposed and some have been synthesized. Despite their immense diversity of structures, the piezoelectric properties of these carbon allotropes have barely been studied. In the present work, we used first-principles calculations to study their piezoelectric response and elastic properties. We find that most of their calculated piezoelectric stress components are between 0.01 and 0.15 C/m2, and some of them exhibit strong piezoelectric coupling. The largest component is 1.03 C/m2, sixfold as that of Quartz (0.171 C/m2). Accordingly, the largest piezoelectric strain component reaches 3.9 pC/N. These results show that three-dimensional carbon allotropes can be used in active sensors, actuators, and other useful devices.

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Appendix
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Metadata
Title
Piezoelectricity in three-dimensional carbon allotropes studied by first-principles calculations
Authors
Hui Wang
Shuwei Sun
Lingyao Kong
Wei Zhang
Ying Bai
Min Feng
Publication date
16-07-2021
Publisher
Springer US
Published in
Journal of Materials Science / Issue 28/2021
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI
https://doi.org/10.1007/s10853-021-06331-0

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