中国物理B ›› 2025, Vol. 34 ›› Issue (5): 57701-057701.doi: 10.1088/1674-1056/adb7d1

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Effective strategy of enhancing piezoelectricity in stable CrSiN4Sn semiconductor monolayers by atom-layer-pair effect

Qi-Wen He(贺绮雯)1,2, Dan-Yang Zhu(朱丹阳)2, Jun-Hui Wang(王俊辉)1, He-Na Zhang(张贺娜)2, Xiao Shang(尚骁)2, Shou-Xin Cui(崔守鑫)1, and Xiao-Chun Wang(王晓春)1,2,†   

  1. 1 School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252000, China;
    2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2024-12-04 修回日期:2025-02-07 接受日期:2025-02-19 发布日期:2025-04-24
  • 通讯作者: Xiao-Chun Wang E-mail:wangxiaochun@tsinghua.org.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11474123).

Effective strategy of enhancing piezoelectricity in stable CrSiN4Sn semiconductor monolayers by atom-layer-pair effect

Qi-Wen He(贺绮雯)1,2, Dan-Yang Zhu(朱丹阳)2, Jun-Hui Wang(王俊辉)1, He-Na Zhang(张贺娜)2, Xiao Shang(尚骁)2, Shou-Xin Cui(崔守鑫)1, and Xiao-Chun Wang(王晓春)1,2,†   

  1. 1 School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252000, China;
    2 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2024-12-04 Revised:2025-02-07 Accepted:2025-02-19 Published:2025-04-24
  • Contact: Xiao-Chun Wang E-mail:wangxiaochun@tsinghua.org.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11474123).

摘要: It is challenging to reveal the design strategy for strong piezoelectricity nano-materials used in self-powered and smart nano-devices. Through first-principles calculations, an atom-layer-pair effect is found in MoSi$_{x}$N$_{y}R_{z}$ monolayers with remarkable piezoelectricity. The absolute values of the vertical piezoelectric coefficients have a linear relation with the total electronegativity difference dipole moments. Based on this effect, a promising CrSiN$_{4}$Sn monolayer is found with the highest piezoelectricity among the above monolayers. The work expands our understanding of the piezoelectric physical mechanism and provides the design strategy for piezoelectric nano-devices.

关键词: piezoelectricity, first-principles calculation, two-dimensional (2D) material

Abstract: It is challenging to reveal the design strategy for strong piezoelectricity nano-materials used in self-powered and smart nano-devices. Through first-principles calculations, an atom-layer-pair effect is found in MoSi$_{x}$N$_{y}R_{z}$ monolayers with remarkable piezoelectricity. The absolute values of the vertical piezoelectric coefficients have a linear relation with the total electronegativity difference dipole moments. Based on this effect, a promising CrSiN$_{4}$Sn monolayer is found with the highest piezoelectricity among the above monolayers. The work expands our understanding of the piezoelectric physical mechanism and provides the design strategy for piezoelectric nano-devices.

Key words: piezoelectricity, first-principles calculation, two-dimensional (2D) material

中图分类号:  (Piezoelectricity and electromechanical effects)

  • 77.65.-j
71.15.-m (Methods of electronic structure calculations) 73.22.-f (Electronic structure of nanoscale materials and related systems)