Strong ferroelectricity in one-dimensional materials self-assembled by superatomic metal halide clusters

doi:10.1007/s11467-024-1434-3

Front. Phys.

2024, Vol. 19

Issue (6) : 63210 https://doi.org/10.1007/s11467-024-1434-3

Strong ferroelectricity in one-dimensional materials self-assembled by superatomic metal halide clusters

Yu Guo¹, Yang Zhao¹, Qiao Ling¹, Si Zhou^1,^2,³(

), Jijun Zhao^1,^2,³(

)

¹. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China
². Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum Materials, School of Physics, South China Normal University, Guangzhou 510006, China
³. Guangdong-Hong Kong Joint Laboratory of Quantum Matter, Frontier Research Institute for Physics, South China Normal University, Guangzhou 510006, China

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Abstract

Cluster-assembled materials have long been pursued as they can create some unprecedented and desirable properties. Herein, we assemble a class of one-dimensional (1D) ReNX₄ (X = F, Cl, Br and I) and MF₅ (M = V, Nb and Ta) nanowires by covalently linking their superatomic clusters. These assembled 1D nanowires exhibit outstanding energetic and dynamic stabilities, and hold sizable spontaneous polarization, low ferroelectric switching barriers and high critical temperature. Their superior ferroelectricity is originated from d⁰-configuration transition metal ions generated by the hybridization of empty d orbitals of metal atoms and p orbitals of non-metal atoms. These critical insights pave a new avenue to fabricate 1D ferroelectrics toward the development of miniaturized and high-density electronic devices using building blocks as cluster with precise structures and functionalities.

Keywords ferroelectricity superatom cluster-assembled materials electronic properties first-principles calculations

Corresponding Author(s): Si Zhou,Jijun Zhao

Issue Date: 22 August 2024

Cite this article:

Yu Guo,Yang Zhao,Qiao Ling, et al. Strong ferroelectricity in one-dimensional materials self-assembled by superatomic metal halide clusters[J]. Front. Phys. , 2024, 19(6): 63210.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-024-1434-3
https://academic.hep.com.cn/fop/EN/Y2024/V19/I6/63210

Fig.1 (a) Atomic structure of ReNCl₄ cluster. (b) Molecular orbitals referred to the vacuum energy level as zero and a classification of orbital pattern into superatomic 1S, 1P, 1D, 2S, 1F and 2P states for ReNCl₄ cluster. Blue and red colors denote positive and negative phases of the wavefunction, respectively. The isosurface value is ±0.05 a.u. The Re, N and Cl atoms are shown in purple, pink and green colors, respectively.

Tab.1 Lattice parameters a, off-center displacement (d₂?d₁ and d₃) of metal along the axial z direction, formation energy E_f, band gaps E_g, potential barrier of E_B, spontaneous polarization P_FE, Curie temperature T_C, piezoelectric response e₁₁ and pyroelectric response p.

Fig.2 Atomic structures of cluster-assembled nanowires with (a) FE, (b) PE and (c) ?FE state, respectively. The Re (or V, Nb and Ta), N (or F) and Cl (or F and Br) atoms are shown in purple, pink and green colors, respectively. d₁ and d₂ represents the bond length of metal-linked atoms, and d₃ represents displacements of metal and halogen atoms along (001) chain direction. Phonon spectrum of (d) FE and (e) PE phase of ReNCl₄ nanowire, respectively.

Fig.3 The energy contour plot (in eV) of 1D (a) ReNCl₄ and (b) VF₅ unit cell as a function of polar displacements of the metal ions. The energy of the PE phase is set to zero.

Fig.4 The PDOS of (a) ReNCl₄ and (b) VF₅. Here, F is the atom linking two clusters and four F₁ atoms are located at xy plane. −COOP curves for (c) ReNCl₄ and (d) VF₅.

Fig.5 (a) Double-well potential versus polarization for ReNCl₄ nanowire. E_B is the potential barrier. (b) The dipole-dipole interaction energy for ReNCl₄ nanowires calculated by the mean-field method. (c) Temperature dependence of polarization obtained from ab initio molecular dynamics (orange balls). Blue line is a sigmoid fit to MD results and grey line is the pyroelectric response (dP/dT) for ReNCl₄ nanowire. (d) Piezoelectric response (relaxed-ion e₁₁ coefficient) for ReNCl₄ nanowire from DFT calculations. The polarization and strain are all along the x direction. The corresponding relaxed-ion piezoelectric coefficient e₁₁ can be obtained from slope of the line.

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