Issue 30, 2018

First-principles analysis of a molecular piezoelectric meta-nitroaniline

Abstract

The piezoelectric and elastic properties of a molecular piezoelectric meta-nitroaniline (mNA) in its single-crystal form were investigated in the framework of first-principles density functional perturbation theory (DFPT). Results support the recent experimental findings those despite being soft and flexible, mNA's piezoelectric coefficients are an order of magnitude greater than that of ZnO and LiNbO3. A molecular-level insight into the piezoelectric properties of mNA is provided. These results are helpful not only for better understanding mNA, but also for developing new piezoelectric materials.

Graphical abstract: First-principles analysis of a molecular piezoelectric meta-nitroaniline

Article information

Article type
Paper
Submitted
18 Feb 2018
Accepted
02 May 2018
First published
09 May 2018
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2018,8, 16991-16996

First-principles analysis of a molecular piezoelectric meta-nitroaniline

F. Wang, Z. Dai, Y. Gu, X. Cheng, Y. Jiang, F. Ouyang, J. Xu and X. Xu, RSC Adv., 2018, 8, 16991 DOI: 10.1039/C8RA01499J

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