Intrinsically asymmetric atomic character regulates piezoelectricity in two-dimensional materials

doi:10.1007/s11467-023-1348-5

Front. Phys.

2024, Vol. 19

Issue (3) : 33201 https://doi.org/10.1007/s11467-023-1348-5

RESEARCH ARTICLE

Intrinsically asymmetric atomic character regulates piezoelectricity in two-dimensional materials

Yun-Qin Li^1,², Qi-Wen He³, Dai-Song Tang³, Xiao Shang³, Xiao-Chun Wang^1,³(

)

¹. School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252000, China
². Key Laboratory of Polar Materials and Devices, Ministry of Education, Department of Electronics, East China Normal University, Shanghai 200241, China
³. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

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Abstract

Decreasing of layer thickness causes the decrease of polarization until it disappears due to the existence of depolarization field. Therefore, the search for strong piezoelectric materials is highly desirable for multifunctional ultra-thin piezoelectric devices. Herein, we propose a common strategy for achieving strong piezoelectric materials through the electronic asymmetry induced by the intrinsically asymmetric atomic character of different chalcogen atoms. Accordingly, in the tetrahedral lattice structures, for example, M₄X₃Y₃ (M = Pd/Ni, X/Y = S, Se or Te, X ≠ Y) monolayers are proved to display excellent out-of-plane piezoelectricity. Ni₄Se₃Te₃ possesses the largest piezoelectric coefficient d₃₃ of 61.57 pm/V, which is much larger than that of most 2D materials. Enhancing the electronic asymmetry further increases the out-of-plane piezoelectricity of Janus M₄X₃Y₃ materials. Correspondingly, the out-of-plane piezoelectricity is positively correlated with the ratio of electronegativity difference (R_ed) and the electric dipole moment (P). This work provides alternative materials for energy harvesting nano-devices or self-energized wearable devices, and supplies a valuable guideline for predicting 2D materials with strong out-of-plane piezoelectricity.

Keywords piezoelectricity intrinsically asymmetric atomic character ratio of electronegativity difference electric dipole moment first-principles calculations

Corresponding Author(s): Xiao-Chun Wang

About author:

Peng Lei and Charity Ngina Mwangi contributed equally to this work.

Issue Date: 10 November 2023

Cite this article:

Yun-Qin Li,Qi-Wen He,Dai-Song Tang, et al. Intrinsically asymmetric atomic character regulates piezoelectricity in two-dimensional materials[J]. Front. Phys. , 2024, 19(3): 33201.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-023-1348-5
https://academic.hep.com.cn/fop/EN/Y2024/V19/I3/33201

Fig.1 Schematic diagram of induced out-of-plane polarization in the 2D rectangular structure lattice (from phase I to III). The purple arrow indicates the polarization vector point toward the −z axis direction.

Fig.2 (a) Top and side views of the M₄X₃Y₃ monolayers. (b) Four 2X−M−2Y pentatomic planes form a M₄X₃Y₃ structure. (c) Electron localization function (ELF) map of the top X, middle M, bottom Y layers, and the ELF map of the 2X−M−2Y pentatomic planes.

Fig.3 (a−f) The Phonon spectra with the projected phonon density of states (PhDOS) for M₄X₃Y₃ monolayers.

Fig.4 (a−f) planar-average charge density along the z direction for the M₄X₃Y₃ monolayers. Yellow and blue regions refer to the electron accumulation and depletion with 0.006 e/bohr³ isosurfaces.

Tab.1 The out-of-plane piezoelectric stress e_il (pC/m) and strain d_ik (pm/V) coefficients for five fully relaxed M₄X₃Y₃ monolayers.

Fig.5 (a, b) Schematic diagram of induced out-of-plane polarization in Pd₂S₃ and Ni₂S₃. The purple arrow indicates the polarization vector point toward the −z axis direction.

Fig.6 The out-of-plane piezoelectric stress (e₃₃) and strain coefficients (d₃₃) as a function of the electronegativity difference ratio R_ed for Pd₄X₃Y₃ monolayers.

Fig.7 (a) Position of the positive and negative charge centers in Pd₄X₃Y₃ along the z direction. Blue arrows are the vertical distance l between positive and negative charge centers; black arrows are the electric dipole moments P; H₁, H₂, H₃, and H₄ represent the vertical distances between two adjacent atomic layers, respectively. (b) The e₃₃ and d₃₃ as a function of the electric dipole moment P for Pd₄X₃Y₃ monolayers.

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