Volume 132, Number 5, December 2020
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||30 December 2020|
Intrinsic piezoelectricity in monolayer MSi2N4 (M = Mo, W, Cr, Ti, Zr and Hf)
1 School of Electronic Engineering, Xi'an University of Posts and Telecommunications - Xi'an 710121, China
2 Key Laboratary of Advanced Semiconductor Devices and Materials, Xi'an University of Posts and Telecommunications - Xi'an 710121, China
3 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Science 110016 Shenyang, Liaoning, China
4 School of Materials Science and Engineering, University of Science and Technology of China Shenyang 110016, China
Received: 22 September 2020
Accepted: 1 December 2020
Motived by experimentally synthesized (Hong Y. L. et al., Science, 369 (2020) 670), the intrinsic piezoelectricity in monolayer (, W, Cr, Ti, Zr and Hf) are studied by density functional theory (DFT). Among the six monolayers, has the best piezoelectric strain coefficient d11 of 1.24 pm/V, and the second is 1.15 pm/V for . Taking as a example, strain engineering is applied to improve d11. It is found that tensile biaxial strain can enhance d11 of , and the d11 at 4% strain can improve by 107% with respect to the unstrained one. By replacing the N by P or As in , the d11 can be raised substantially. For and , the d11 is as high as 4.93 pm/V and 6.23 pm/V, which is mainly due to smaller and very small minus or positive ionic contribution to piezoelectric stress coefficient e11 with respect to . The discovery of this piezoelectricity in monolayer enables active sensing, actuating and new electronic components for nanoscale devices, and is recommended for experimental exploration.
PACS: 71.20.-b – Electron density of states and band structure of crystalline solids / 77.65.-j – Piezoelectricity and electromechanical effects
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