Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W)

doi:10.1016/j.commatsci.2020.110223

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	Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W)
	Guo, San-Dong 2; Zhu, Yu-Tong 2; Mu, Wen-Qi 2; Wang, Lei 1,3; Chen, Xing-Qiu 1,3
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2021-02-15
卷号	188 页码:8
关键词	MA(2)Z(4) family Piezoelectronics 2D materials
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2020.110223
通讯作者	Guo, San-Dong(sandongyuwang@163.com)
英文摘要	The recently experimentally synthesized monolayer MoSi2N4 and WSi2N4 (Science 369, 670-674 (2020)) lack inversion symmetry, which allows them to become piezoelectric. In this work, based on ab initio calculations, we report structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W), and six structures (alpha(i) (i=1 to 6)) are considered with the same space group. These structures can connect to each other through translation, mirror and rotation operations of double layer unit Si2N2. It is found that MSi2N4 (M=Mo and W) with alpha(i )(i = 1 to 6) all are indirect band gap semiconductors. Calculated results show that MoSi2N4 and WSi2N4 monolayers have the same structural dependence on piezoelectric strain and stress coefficients (d(11) and e(11)), together with the ionic and electronic contributions to e(11). The alpha(5) phase has largest d(11) for both MoSi2N4 and WSi2N4, which are larger than 2.9 pm/V. Finally, we investigate the intrinsic piezoelectricity of monolayer MA(2)Z(4) (M=Cr, Mo and W; A=Si and Ge; Z=N and P) with alpha(1) and alpha(2) phases expect CrGe2N4, because they all are semiconductors and their enthalpies of formation between alpha(1) and alpha 2 phases are very close. The most important result is that monolayer MA(2)Z(4) containing P atom have more stronger piezoelectric polarization than one including N atom. The largest d(11) among MA(2)N(4) materials is 1.85 pm/V, which is close to the smallest d(11) of 1.65 pm/V in MA(2)P(4) monolayers. For MA(2)P(4), the largest d(11) is up to 6.12 pm/V. Among the 22 monolayers, alpha(1)-CrSi2P4, alpha(1)-MoSi2P4, alpha(1)-CrGe2P4, alpha(1)-MoGe2P4 and alpha(2)-CrGe2P4 have large d(11), which are greater than or close to 5 pm/V, a typical value for bulk piezoelectric materials. These materials are recommended for experimental exploration. Our study reveals that the MA(2)Z(4) family have the potential applications in piezoelectric field.
资助项目	Natural Science Foundation of Shaanxi Provincial Department of Education[19JK0809]
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000621029900008
资助机构	Natural Science Foundation of Shaanxi Provincial Department of Education
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/161105]
专题	金属研究所_中国科学院金属研究所
通讯作者	Guo, San-Dong
作者单位	1.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 2.Xian Univ Posts & Telecommun, Sch Elect Engn, Xian 710121, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Guo, San-Dong,Zhu, Yu-Tong,Mu, Wen-Qi,et al. Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W)[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,188:8.
APA	Guo, San-Dong,Zhu, Yu-Tong,Mu, Wen-Qi,Wang, Lei,&Chen, Xing-Qiu.(2021).Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W).COMPUTATIONAL MATERIALS SCIENCE,188,8.
MLA	Guo, San-Dong,et al."Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W)".COMPUTATIONAL MATERIALS SCIENCE 188(2021):8.