First-principles analysis of a molecular piezoelectric meta-nitroaniline |
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| Authors: | Fu Wang Zelin Dai Yu Gu Xiaomeng Cheng Yadong Jiang Fangping Ouyang Jimmy Xu Xiangdong Xu |
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| Affiliation: | State Key Laboratory of Electronic Thin Films and Integrated Devices, School of Optoelectronic Science and Engineering, University of Electronic Science and Technology of China (UESTC), Chengdu 610054 P. R. China.; School of Physics and Electronics, Central South University, Changsha 410083 P. R. China ; School of Engineering, Brown University, Providence Rhode Island 02912 USA |
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| 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.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). |
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