J. Semicond. > 2023, Volume 44 > Issue 12 > 122101
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ARTICLES

Switchable hidden spin polarization and negative Poisson's ratio in two-dimensional antiferroelectric wurtzite crystals

Zhuang Ma1, §, Jingwen Jiang1, §, Gui Wang1, Peng Zhang1, Yiling Sun1, Zhengfang Qian1, Jiaxin Zheng2, Wen Xiong3, Fei Wang4, Xiuwen Zhang1, 5 and Pu Huang1,

+ Author Affiliations

 Corresponding author: Pu Huang, arvin_huang@szu.edu.cn

DOI: 10.1088/1674-4926/44/12/122101

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Abstract: Two-dimensional (2D) antiferroelectric materials have raised great research interest over the last decade. Here, we reveal a type of 2D antiferroelectric (AFE) crystal where the AFE polarization direction can be switched by a certain degree in the 2D plane. Such 2D functional materials are realized by stacking the exfoliated wurtzite (wz) monolayers with “self-healable” nature, which host strongly coupled ferroelasticity/antiferroelectricity and benign stability. The AFE candidates, i.e., ZnX and CdX (X = S, Se, Te), are all semiconductors with direct bandgap at Γ point, which harbors switchable antiferroelectricity and ferroelasticity with low transition barriers, hidden spin polarization, as well as giant in-plane negative Poisson's ratio (NPR), enabling the co-tunability of hidden spin characteristics and auxetic magnitudes via AFE switching. The 2D AFE wz crystals provide a platform to probe the interplay of 2D antiferroelectricity, ferroelasticity, NPR, and spin effects, shedding new light on the rich physics and device design in wz semiconductors.

Key words: wurtzite crystal, multiferroics, hidden spin polarization, negative Poisson's ratio



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Fig. 1.  (Color online) (a) Schematic depiction of how the ferroelastic-antiferroelectric is induced from antiferroelectricity and ferroelasticity, in which the red and blue arrows indicate the FE polarization for each sector of the system. (b) Building the 2D AFE structures (cation X = Zn, Cd; anion Y = S, Se, Te, P2/c symmetry) with the wz monolayer (Pca21 symmetry) as building blocks. Here, the wz monolayer is exfoliated from the wz bulk thick layer with (110) crystallographic plane, which can bond spontaneously with another one when stacked vertically due to the inherent self-healable nature. (c) The average interlayer force (per bond in unit cell) and formation energy as a function of the slab thickness h in the 2D AFE ZnSe, 2L MoS2 and 2L black phosphorene, respectively.

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Fig. 2.  (Color online) (a) Feasible phase transition channels for the 2D AFE structure. The triangle in either AFE-1/2/3/4 structure can transform into tetrahedra with the phase transition into CS1 C2/m structure, which further changes into CS2 P4/nmm structure due to the interlayer slipping for tetrahedra (a/4 or b/4 along the lattice direction). The continuing movement of the tetrahedra would make the structure restore the AFE phase through the C2/m structure, forming the AFE phase changing channel with π (inversed) or π/2 rotated triangle configurations. Here, the blue and red arrows denote the polarization direction within each layer of the AFE-n structure, as accentuated by the congruent hues presenting in the corresponding triangles. (b), (c) Phase changing barrier for the 2D AFE structures, where the ∆E1 and ∆E2 depict the barrier heights for the AFE-m,n → CS1 and CS1 → CS2 phase changing process.

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Fig. 3.  (Color online) (a) Crystal structure for 2D AFE ZnSe with boxed α-sector and β-sector for hidden spin projection. (b) The first Brillouin zone of the 2D AFE structure, where the high symmetry k points (Γ, X, Y, and S) are indicated. (c) Band structure (HSE06 + SOC) for 2D AFE ZnSe. (d) 3D spin texture near the VBM region highlighted in (c), in which the red and blue arrows indicate the spin polarization contributed by α- and β-sector and the magnitude of spin vectors depend on the strength of SOC and spin splitting. Corresponding 2D diagram of the spin polarizations of α-sector (e), (f) and β-sector (g), (h) and the color scheme indicates the out-of-plane spin component, the shade of color bar represents the magnitude of the hidden spin polarization. (i) Switchable spin texture projected to the k space for the 2D AFE ZnSe around VBM, which is expected by tuning the in-plane AFE polarization.

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Fig. 4.  (Color online) (a) Top view for ZnSe AFE structure, in which we denote the projections of triangle and tetrahedra along b-axis by ∆d1 and ∆d2, respectively. (b) Variation of the ∆d1 and ∆d2 with strain along lattice a. (c) PDOS for the ZnX (X = S, Se, Te), indicating the localized/dispersive cation s/anion p state. (d) Anisotropic in-plane s-px/y and out-of-plane s-pz orbital interactions in ZnX. (e) In-plane NPR response for 2D AFE ZnSe, which can be flipped through the AFE transition. (f) Statistical NPR values for the 2D AFE structures, among which three members have NPR exceeding −0.450.

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Table 1.   Lattice constants a and b (Å), FC reversible strains ε (%), band gaps (eV) with PBE and HSE06 functionals, transition barrier ΔE1 (eV/f.u.) for AFE-m,n → CS1 and ΔE2 (eV/f.u.) for CS1 → CS2 phase changing process, and NPR value v along lattice direction of wz AFE structures.

Crystal a (Å) b (Å) ε (%) HSESOC (eV) PBESOC (eV) ΔE1 (eV/f.u.) ΔE2 (eV/f.u.) va vb
ZnS 7.39 6.55 12.8 3.76 2.60 0.205 0.051 −0.398 −0.206
ZnSe 7.63 6.81 12.0 3.02 2.00 0.103 0.063 −0.469 −0.226
ZnTe 8.12 7.26 11.8 2.65 1.82 0.048 0.066 −0.614 −0.288
CdS 7.87 7.06 11.5 2.82 1.85 0.190 0.026 −0.192 −0.099
CdSe 7.98 7.25 10.1 2.35 1.52 0.118 0.041 −0.296 −0.131
CdTe 8.08 7.47 8.2 2.17 1.47 0.058 0.053 −0.536 −0.233
DownLoad: CSV
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Kittel C. Theory of antiferroelectric crystals. Phys Rev, 1951, 82, 729 doi: 10.1103/PhysRev.82.729
[2]
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[3]
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[4]
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[5]
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[6]
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[7]
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[8]
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[9]
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[10]
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[11]
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[12]
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    Received: 01 July 2023 Revised: 11 August 2023 Online: Accepted Manuscript: 12 September 2023Uncorrected proof: 17 November 2023Published: 10 December 2023

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      Article Navigation >  Journal of Semiconductors  > 2023  >  44(12): 122101
      Zhuang Ma, Jingwen Jiang, Gui Wang, Peng Zhang, Yiling Sun, Zhengfang Qian, Jiaxin Zheng, Wen Xiong, Fei Wang, Xiuwen Zhang, Pu Huang. Switchable hidden spin polarization and negative Poisson's ratio in two-dimensional antiferroelectric wurtzite crystals[J]. Journal of Semiconductors, 2023, 44(12): 122101. doi: 10.1088/1674-4926/44/12/122101 ****Zhuang Ma, Jingwen Jiang, Gui Wang, Peng Zhang, Yiling Sun, Zhengfang Qian, Jiaxin Zheng, Wen Xiong, Fei Wang, Xiuwen Zhang, Pu Huang, Switchable hidden spin polarization and negative Poisson's ratio in two-dimensional antiferroelectric wurtzite crystals[J]. Journal of Semiconductors, 2023, 44(12), 122101 doi: 10.1088/1674-4926/44/12/122101
      Citation:
      Zhuang Ma, Jingwen Jiang, Gui Wang, Peng Zhang, Yiling Sun, Zhengfang Qian, Jiaxin Zheng, Wen Xiong, Fei Wang, Xiuwen Zhang, Pu Huang. Switchable hidden spin polarization and negative Poisson's ratio in two-dimensional antiferroelectric wurtzite crystals[J]. Journal of Semiconductors, 2023, 44(12): 122101. doi: 10.1088/1674-4926/44/12/122101 ****
      Zhuang Ma, Jingwen Jiang, Gui Wang, Peng Zhang, Yiling Sun, Zhengfang Qian, Jiaxin Zheng, Wen Xiong, Fei Wang, Xiuwen Zhang, Pu Huang, Switchable hidden spin polarization and negative Poisson's ratio in two-dimensional antiferroelectric wurtzite crystals[J]. Journal of Semiconductors, 2023, 44(12), 122101 doi: 10.1088/1674-4926/44/12/122101
      shu

      Switchable hidden spin polarization and negative Poisson's ratio in two-dimensional antiferroelectric wurtzite crystals

      DOI: 10.1088/1674-4926/44/12/122101
      • 1.

        Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China

      • 2.

        School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen 518055, China

      • 3.

        Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, Chongqing 400714, China

      • 4.

        School of Physics and Microelectronics, Zhengzhou University, Zhengzhou 450001, China

      • 5.

        Renewable and Sustainable Energy Institute, University of Colorado, Boulder, Colorado 80309, USA

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      • Zhuang Ma got his bachelor's degree in 2017 from Zhoukou Normal University and his master's degree in 2020 from Zhengzhou University. Then, he got his PhD from Shenzhen University in 2023. Currently, he is a lecturer at Zhoukou Normal University. His research focuses on spintronics, ferroelectrics and optoelectronic materials
      • Pu Huang received his doctoral degree from Peking University, Beijing, China, in 2017. He is currently an Associate Professor at the College of Physics and Optoelectronic Engineering, Shenzhen University. His current research interests include high-throughput computing, design of phase change semiconductor, and development of DFT-based methodologies
      • Corresponding author: arvin_huang@szu.edu.cn
      • Received Date: 2023-07-01
      • Revised Date: 2023-08-11
        • Available Online: 2023-09-12

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