First-principles analysis of a molecular piezoelectric meta-nitroaniline

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...

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Detalles Bibliográficos
Autores principales: Wang, Fu, Dai, Zelin, Gu, Yu, Cheng, Xiaomeng, Jiang, Yadong, Ouyang, Fangping, Xu, Jimmy, Xu, Xiangdong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9080302/
https://www.ncbi.nlm.nih.gov/pubmed/35540553
http://dx.doi.org/10.1039/c8ra01499j
Descripción
Sumario: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 LiNbO(3). 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.

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