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Predicted septuple-atomic-layer Janus MSiGeN4 (M = Mo and W) monolayers with Rashba spin splitting and high electron carrier mobilities
Guo, San-Dong1,2; Mu, Wen-Qi1; Zhu, Yu-Tong1; Han, Ru-Yue1; Ren, Wen-Cai3,4
Corresponding AuthorGuo, San-Dong(sandongyuwang@163.com)
2021-02-21
Source PublicationJOURNAL OF MATERIALS CHEMISTRY C
ISSN2050-7526
Volume9Issue:7Pages:2464-2473
AbstractJanus two-dimensional (2D) materials have attracted much attention as they possess unique properties caused by their out-of-plane asymmetry, and have been achieved in many 2D families. In this work, Janus monolayers are predicted for a new 2D MA(2)Z(4) family by means of first-principles calculations, of which MoSi2N4 and WSi2N4 have been synthesized experimentally (Science, 2020, 369, 670-674). The predicted MSiGeN4 (M = Mo and W) monolayers exhibit dynamical, thermodynamic and mechanical stability, and they are indirect band-gap semiconductors. The inclusion of spin-orbit coupling (SOC) gives rise to Rashba-type spin splitting, which is observed in the valence bands, which are different from the common conduction bands. The calculated results show valley polarization due to SOC, together with inversion symmetry breaking. It is found that MSiGeN4 (M = Mo and W) monolayers have much higher electron mobilities with respect to the hole mobilities. Both in-plane and much weaker out-of-plane piezoelectric polarizations can be observed when a uniaxial strain is applied in the basal plane. The values of the piezoelectric strain coefficient d(11) of the Janus MSiGeN4 (M = Mo and W) monolayers fall in between those of the MSi2N4 (M = Mo and W) and MGe2N4 (M = Mo and W) monolayers, as expected. It is proved that strain can tune the positions of the valence band maximum (VBM) and the conduction band minimum (CBM), and can enhance the strength of the conduction band convergence caused by compressive strain. It is also found that tensile biaxial strain can enhance the d(11) of the MSiGeN4 (M = Mo and W) monolayers, and the compressive strain can improve the d(31) (absolute values). Our predicted MSiGeN4 (M = Mo and W) monolayers, as derivatives of the 2D MA(2)Z(4) family, enrich the field of Janus 2D materials, and these results can motivate related experimental work.
Funding OrganizationNatural Science Foundation of Shaanxi Province Department of Education
DOI10.1039/d0tc05649a
Indexed BySCI
Language英语
Funding ProjectNatural Science Foundation of Shaanxi Province Department of Education[19JK0809]
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000623516700025
PublisherROYAL SOC CHEMISTRY
Citation statistics
Cited Times:10[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/161557
Collection中国科学院金属研究所
Corresponding AuthorGuo, San-Dong
Affiliation1.Xian Univ Posts & Telecommun, Sch Elect Engn, Xian 710121, Peoples R China
2.Xian Univ Posts & Telecommun, Key Lab Adv Semicond Devices & Mat, Xian 710121, Peoples R China
3.Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China
4.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
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GB/T 7714
Guo, San-Dong,Mu, Wen-Qi,Zhu, Yu-Tong,et al. Predicted septuple-atomic-layer Janus MSiGeN4 (M = Mo and W) monolayers with Rashba spin splitting and high electron carrier mobilities[J]. JOURNAL OF MATERIALS CHEMISTRY C,2021,9(7):2464-2473.
APA Guo, San-Dong,Mu, Wen-Qi,Zhu, Yu-Tong,Han, Ru-Yue,&Ren, Wen-Cai.(2021).Predicted septuple-atomic-layer Janus MSiGeN4 (M = Mo and W) monolayers with Rashba spin splitting and high electron carrier mobilities.JOURNAL OF MATERIALS CHEMISTRY C,9(7),2464-2473.
MLA Guo, San-Dong,et al."Predicted septuple-atomic-layer Janus MSiGeN4 (M = Mo and W) monolayers with Rashba spin splitting and high electron carrier mobilities".JOURNAL OF MATERIALS CHEMISTRY C 9.7(2021):2464-2473.
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