Piezoelectric Hydrogen Bonding: Computational Screening for a Design Rationale

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• 作者：Keith A. Werling ; Maryanne Griffin ; Geoffrey R. Hutchison ; Daniel S. Lambrecht
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：September 4, 2014
• 年：2014
• 卷：118
• 期：35
• 页码：7404-7410
• 全文大小：312K
• ISSN：1520-5215

文摘

Organic piezoelectric materials are promising targets in applications such as energy harvesting or mechanical sensors and actuators. In a recent paper (Werling, K. A.; et al. J. Phys. Chem. Lett. 2013, 4, 1365鈥?370), we have shown that hydrogen bonding gives rise to a significant piezoelectric response. In this article, we aim to find organic hydrogen bonded systems with increased piezo-response by investigating different hydrogen bonding motifs and by tailoring the hydrogen bond strength via functionalization. The largest piezo-coefficient of 23 pm/V is found for the nitrobenzene鈥揳niline dimer. We develop a simple, yet surprisingly accurate rationale to predict piezo-coefficients based on the zero-field compliance matrix and dipole derivatives. This rationale increases the speed of first-principles piezo-coefficient calculations by an order of magnitude. At the same time, it suggests how to understand and further increase the piezo-response. Our rationale also explains the remarkably large piezo-response of 150 pm/V and more for another class of systems, the 鈥渕olecular springs鈥?(Marvin, C.; et al. J. Phys. Chem. C 2013, 117, 16783鈥?6790.).