标题：Giant Piezoelectric Effects in Monolayer Group-V Binary Compounds with Honeycomb Phases: A First-Principles Prediction
作者：Yin, Huabing; Gao, Jingwei; Zheng, Guang-Ping; Wang, Yuanxu; Ma, Yuchen
作者机构：[Yin, Huabing; Wang, Yuanxu] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China.; [Yin, Huabing; Gao, Jingwei; Zhe 更多
通讯作者地址：[Wang, YX]Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China;[Zheng, GP]Hong Kong Polytech Univ, Dept Mech Engn, Hon 更多
来源：JOURNAL OF PHYSICAL CHEMISTRY C
摘要：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.