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Title: Giant piezoelectric effects in monolayer group-v binary compounds with honeycomb phases : a first-principles prediction
Authors: Yin, HB 
Gao, JW 
Zheng, GP 
Wang, YX
Ma, YC
Issue Date: 2017
Source: Journal of physical chemistry C, 16 Nov. 2017, v. 121, no. 45, p. 25576-25584
Abstract: Two-dimensional (2D) piezoelectric materials have gained considerable attention since they could play important roles in the nanoelectromechanical systems. Herein, we report a first principles study on the piezoelectric properties of monolayer group V binary compounds with theoretically stable honeycomb phases (alpha-phase and beta-phase). Our calculations for the first time reveal that a majority of the monolayers possess extremely high piezoelectric coefficients d(11), i.e., 118.29, 142.44, and 243.45 pm/V for alpha-SbN, alpha-SbP, and alpha-SbAs, respectively, comparable to those of recently reported group-IV monochalcogenides (d(11) = 75-250 pm/V) with an identical mm2 symmetry. It is found that the giant piezoelectric responses of alpha-phase monolayers as compared to those of beta-phase monolayers are induced by their flexible structures and special symmetry. Meanwhile, the piezoelectric coefficients of alpha-phase monolayers are found to be surprisingly anisotropic and obey a unique periodic trend which is not exactly identical to that for the beta-phase monolayers. To gain a comprehensive understanding of the periodic trends in piezoelectricity, several factors which influence the piezoelectric coefficients are quantitatively determined.
Publisher: American Chemical Society
Journal: Journal of physical chemistry C 
ISSN: 1932-7447
EISSN: 1932-7455
DOI: 10.1021/acs.jpcc.7b08822
Rights: Copyright © 2017 American Chemical Society
This document is the Accepted Manuscript version of a Published Work that appeared in final form in https://pubs.acs.org/journal/jpccck, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.jpcc.7b08822.
The Journal of Physical Chemistry C is available at https://pubs.acs.org/journal/jpccck.
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