Physical mechanism of Ge doping enhanced Ruddlesden-Popper structure quasi-2D Sr3Sn2O7 ceramic hybrid improper ferroelectricity

Xiao Zhi-Feng; Wang Shou-Yu; Dai Ya-Ting; Kang Xin-Miao; Zhang Zhen-Hua; Liu Wei-Fang

doi:10.7498/aps.73.20240583

Abstract

Hybrid improper ferroelectricity with quasi-two-dimensional (quasi-2D) structure has attracted much attention recently due to its great potential in realizing strong magnetoelectric coupling and room-temperature multiferroicity in a single phase. However, recent studies show that there appears high coercive field and low remnant polarization in ceramics, which severely hinders the applications of this material. In this work, high-quality Sr₃Sn₂O₇ and Sr₃Sn_1.99Ge_0.01O₇ ceramics with a Ruddlesden-Popper (R-P) structure are successfully prepared, and their crystal structures and electrical properties are investigated in detail. It is found that the Sr₃Sn₂O₇ ceramic exhibits a lower coercive field that is close to that of Sr₃Sn₂O₇ single crystal. Moreover, via a small amount of Ge doping, the polarization reaches 0.34 μC/cm² for Sr₃Sn₂O₇ and 0.61 μC/cm² for Sr₃Sn_1.99Ge_0.01O₇. Combining crystal lattice dynamic studies, we analyze the Raman and infrared responses of the samples, showing the information about the tilting and rotation of the oxygen octahedra in the samples. The improved ferroelectricity after doping may be attributed to the increased amplitude of the tilt mode and the reduced amplitude of rotation mode. Besides, the enhanced ferroelectric properties through Ge doping and its mechanism are further investigated by the Berry phase approach and the Born effective charge method. Furthermore, via the UV-visible spectra, the optical bandgap is determined to be 3.91 eV for Sr₃Sn₂O₇ ceramic and 3.95 eV for Sr₃Sn_1.99Ge_0.01O₇ ceramic. Using the Becke-Johnson potential combined with the local density approximation correlation, the bandgap is calculated and is found to be in close agreement with the experimental result. And the electronic excitations can be assigned to the charge transfer excitation from O 2p to Sn 5s (Ge 4s). The effects of Ge doping on the ability of Sr₃Sn₂O₇ to gain and lose electrons and the bonding strength of Sn-O bond are analyzed via two-dimensional charge density difference. In conclusion, this study provides insights into the synthesis method and modulation of ferroelectric properties of hybrid improper ferroelectrics Sr₃Sn₂O₇, potentially facilitating their widespread applications in various capacitors and non-volatile memory devices.

Keywords:

Authors and contacts

1.
College of Physics and Materials Science, Tianjin Normal University, Tianjin 300387, China
2.
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, School of Science, Tianjin University, Tianjin 300072, China

Corresponding author: Wang Shou-Yu, sywang@tjnu.edu.cn ; Liu Wei-Fang, wfliu@tju.edu.cn

Funds: Project supported by the Natural Science Foundation of Tianjin, China (Grant No. 20JCZDJC00210) and the National Natural Science Foundation of China (Grant No. 51572193).

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References

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Cited By

图 1 (a) Sr₃Sn_2–xGe_xO₇ (x = 0, 0.01)的室温XRD图谱; (b) Sr₃Sn₂O₇的晶体结构示意图; (c), (d)分别为氧八面体的倾侧角和旋转角

Figure 1. (a) The XRD patterns of Sr₃Sn_2–xGe_xO₇(x = 0, 0.01); (b) crystal structure of Sr₃Sn₂O₇; (c), (d) are the oxygen octahedral tilt angle and rotation angle respectively.

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图 2 Sr₃Sn₂O₇的声子色散谱, 及原子和方向分辨的声子态密度(g_ν)谱

Figure 2. Phonon dispersions, atom and direction-resolved phonon density of states (g_ν).

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图 3 Sr₃Sn₂O₇和Sr₃Sn_1.99Ge_0.01O₇陶瓷在室温下的　(a)红外响应(彩色符号表示预测的模式位置、对称性和强度); (b)红外吸收光谱峰拟合和(c)Raman光谱

Figure 3. (a) Infrared response (Colored symbols indicate predicted mode positions, symmetries, and intensities); (b) peak-fitting infrared absorption spectra; (c) Raman spectra of Sr₃Sn₂O₇ and Sr₃Sn_1.99Ge_0.01O₇.

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图 4 在DHM模式下频率为100 Hz时(a) Sr₃Sn₂O₇和(b) Sr₃Sn_1.99Ge_0.01O₇陶瓷的P-E和I-E曲线; (c), (d) Sr₃Sn₂O₇和Sr₃Sn_1.99Ge_0.01O₇陶瓷在10 Hz频率下通过PUND获得的P-E和I-E曲线

Figure 4. At frequency of 100 Hz in DHM mode: P-E loops and displacement current recorded of (a) Sr₃Sn₂O₇, (b) Sr₃Sn_1.99Ge_0.01O₇; P-E loops of Sr₃Sn₂O₇ and Sr₃Sn_1.99Ge_0.01O₇ ceramics obtained at frequency of 10 Hz by PUND measurement for (c) and (d), respectively.

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图 5 (a) Sr₃Sn₂O₇和(b) Ge-Sr₃Sn₂O₇的极化值(P)沿A2₁am铁电结构(λ = 1)到I4/mmm中心对称顺电结构(λ = 0)路径的变化

Figure 5. The change in polarization P of Sr₃Sn₂O₇ and Ge-Sr₃Sn₂O₇ along a path from the ferroelectric structure A2₁am (λ = 1) to the centrosymmetric paraelectric structure I4/mmm (λ = 0).

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图 9 (a) Ge-Sr₃Sn₂O₇的结构示意图; Sr₃Sn₂O₇ (b)和Ge-Sr₃Sn₂O₇ (c)在[001]方向12.3 Å处平面上的二维差分电荷密度图, 等高线间隔为0.005

Figure 9. (a) The schematic of Ge-Sr₃Sn₂O₇; the two-dimensional charge density difference of Sr₃Sn₂O₇ (b) and Ge doped Sr₃Sn₂O₇ (c) for [001] plane at 12.3 Å.

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图 6 Sr₃Sn₂O₇沿着a方向(a)原子和(c)逐层对宏观极化贡献; Ge-Sr₃Sn₂O₇沿着a方向(b)原子和(d)逐层对宏观极化贡献(原子标签对应于图1(b), R表示岩盐层处, P表示钙钛矿层处)

Figure 6. (a), (b) Atomic and (c), (d) layer resolved contributions to macroscopic polarization along a of Sr₃Sn₂O₇ and Ge-Sr₃Sn₂O₇, respectively (atoms correspond to Fig. 1(b), R represents the layer in rock-salt sheets and P represents the layer in perovskite sheets).

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图 7 Sr₃Sn₂O₇和Sr₃Sn_1.99Ge_0.01O₇陶瓷的(a)漏电流曲线和(b)光吸收谱, 插图为(αhv)²与hv的关系

Figure 7. (a) The leakage current density as a function of applied electric field for Sr₃Sn₂O₇ and Sr₃Sn_1.99Ge_0.01O₇ ceramics; (b) UV-Vis absorption spectra of Sr₃Sn₂O₇ and Sr₃Sn_1.99Ge_0.01O₇ ceramics. Inset: a functional relationship of (αhv)² and hv.

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图 8 Sr₃Sn₂O₇和Ge-Sr₃Sn₂O₇中每个原子轨道的态密度

Figure 8. Projected density of states (PDOS) of Sr₃Sn₂O₇ and Ge-Sr₃Sn₂O₇, respectively.

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表 1 在室温下根据粉末XRD图谱进行Rietveld精修结果得出的室温下Sr₃Sn₂O₇和Sr₃Sn_1.99Ge_0.01O₇陶瓷的晶胞参数

Table 1. Structure parameters obtained from rietveld refinement of Sr₃Sn₂O₇ and Sr₃Sn_1.99Ge_0.01O₇.

x	a/Å	b/Å	c/Å	V/Å³	Sn-O1/Sn-O2	Sn-O3/Sn-O4	Sn-O1-Sn	χ²
0	5.7073(5)	5.7275(9)	20.6614(6)	675.39(1)	2.0543/2.0157	2.0519/2.0655	165.5724	9.34
0.01	5.7072(9)	5.7279(8)	20.6537(9)	675.17(5)	2.0746/2.0124	2.0469/2.0253	164.5905	7.63

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表 A1 Sr₃Sn₂O₇ (空间群: A2₁am) 在Γ点声子频率的计算值(单位: cm^–1)

Table A1. Calculated Γ-point phonon frequencies (in cm^–1) of the Sr₃Sn₂O₇ A2₁am phase.

Mode	Freq.	Mode	Freq.	Mode	Freq.	Mode	Freq.
A₁(1)	83.45	A₂(1)	84.32	B₁(1)	79.63	B₂(1)	98.83
A₁(2)	106.1	A₂(2)	95.39	B₁(2)	120.98	B₂(2)	105.36
A₁(3)	113.74	A₂(3)	117.77	B₁(3)	135.12	B₂(3)	120.32
A₁(4)	137.11	A₂(4)	143.61	B₁(4)	145.26	B₂(4)	146.46
A₁(5)	161.92	A₂(5)	151.16	B₁(5)	152.96	B₂(5)	147.76
A₁(6)	169.23	A₂(6)	167.5	B₁(6)	177.96	B₂(6)	171.62
A₁(7)	180.04	A₂(7)	184.97	B₁(7)	222.77	B₂(7)	214.88
A₁(8)	205.98	A₂(8)	224.54	B₁(8)	235.61	B₂(8)	228.54
A₁(9)	218.41	A₂(9)	270.38	B₁(9)	256.1	B₂(9)	239.46
A₁(10)	235.43	A₂(10)	282.2	B₁(10)	284.18	B₂(10)	268.64
A₁(11)	259.61	A₂(11)	312.19	B₁(11)	335.67	B₂(11)	309.89
A₁(12)	268.83	A₂(12)	323.99	B₁(12)	357.18	B₂(12)	320.91
A₁(13)	335.88	A₂(13)	389.97	B₁(13)	501.68	B₂(13)	335.2
A₁(14)	380.89	A₂(14)	481.55	B₁(14)	552.45	B₂(14)	351.21
A₁(15)	421.45	A₂(15)	566.25	B₁(15)	610.85	B₂(15)	404.25
A₁(16)	504.49	A₂(16)	620.55	B₁(16)	657.19	B₂(16)	510.89
A₁(17)	572.78	A₂(17)	717.72			B₂(17)	623.74
A₁(18)	610.09					B₂(18)	708.57

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表 A2 计算的沿着a方向各个原子的玻恩有效电荷和从高对称的顺电相I4/mmm到低对称的铁电相A2₁am的相对原子位移

Table A2. The calculated Born effective charges and relative atomic displacements along a direction from the high symmetry I4/mmm to distorted A2₁am positions.

Atom	$Z^*$	Atom	$Z^*$	∆x
Sr1	2.50(6)	Sr1	2.51(3)	–0.04(8)
Sr2	2.33(1)	Sr2	2.34(6)	0.37(2)
Sn	4.22(0)	Sn/Ge	4.25(2)/4.37(7)	0.15(0)
O1	–1.75(2)	O1	–1.73(6)	0.14(0
O2	–1.93(2)	O2	–1.93(2)	0.03(5)
O3	–2.49(8)	O3	–2.53(4)	0.42(2)
O4	–2.49(8)	O4	–2.53(7)	–0.11(7)

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[15]	Xiao Z F, Xiao T Q, Wang S Y, Huang S, Wei B D, Liu W F 2024 J. Am. Ceram. Soc. 107 334 Google Scholar
[16]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[17]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758 Google Scholar
[18]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[19]	Becke A D, Johnson E R 2006 J. Chem. Phys. 124 221101 Google Scholar
[20]	Baroni S, de Gironcoli S, Dal Corso A, Giannozzi P 2001 Rev. Mod. Phys. 73 515 Google Scholar
[21]	Togo A, Tanaka I 2015 Scr. Mater. 108 1 Google Scholar
[22]	Resta R 1994 Rev. Mod. Phys. 66 899 Google Scholar
[23]	Meyer B, Vanderbilt D 2002 Phys. Rev. B 65 104111 Google Scholar
[24]	Kroumova E, Aroyo M I, Perez-Mato J M, Kirov A, Capillas C, Ivantchev S, Wondratschek H 2003 Phase Transitions 76 155 Google Scholar
[25]	Skelton J M, Burton L A, Jackson A J, Oba F, Parker S C, Walsh A 2017 Phys. Chem. Chem. Phys. 19 12452 Google Scholar
[26]	Momma K, Izumi F 2011 J. Appl. Crystallogr. 44 1272 Google Scholar
[27]	Wiles D B, Young R A 1981 J. Appl. Crystallogr. 14 149 Google Scholar
[28]	Lufaso M W, Woodward P M 2004 Acta Crystallogr. , Sect. B 60 10 Google Scholar
[29]	Liu X Q, Chen B H, Lu J J, Hu Z Z, Chen X M 2018 Appl. Phys. Lett. 113 242904 Google Scholar
[30]	Fawcett I D, Kim E, Greenblatt M, Croft M, Bendersky L A 2000 Phys. Rev. B 62 6485 Google Scholar
[31]	Huang L F, Lu X Z, Rondinelli J M 2016 Phys. Rev. Lett. 117 115901 Google Scholar
[32]	Mulder A T, Benedek N A, Rondinelli J M, Fennie C J 2013 Adv. Funct. Mater. 23 4810 Google Scholar
[33]	黄昆 2012 固体物理学 (北京: 高等教育出版社) 第78页 Huang K 2012 Solid State Physics (Beijing: Higher Education Press) p78
[34]	Smith K A, Ramkumar S P, Harms N C, Clune A J, Xu X, Cheong S W, Liu Z, Nowadnick E A, Musfeldt J L 2021 Phys. Rev. B 104 064106 Google Scholar
[35]	Yuan K J, Zhang H W, Gu Q, Xiao T Q, Li Z Y, Wong-Ng W K, Zhou W, Wang C, Wang S Y, Liu W F 2023 J. Am. Ceram. Soc. 106 2455 Google Scholar
[36]	Sun X F, Yang X M, Xu C, Gan X C, Zhang W J, Gao Z R, Cai H L, Wu X S 2019 Chem. Phys. Lett. 728 74 Google Scholar
[37]	Singh M K, Karan N K, Katiyar R S, Scott J F, Jang H M 2008 J. Phys. : Condens. Matter 20 055210 Google Scholar
[38]	Spaldin N A 2012 J. Solid State Chem. 195 2 Google Scholar
[39]	Neaton J B, Ederer C, Waghmare U V, Spaldin N A, Rabe K M 2005 Phys. Rev. B 71 014113 Google Scholar
[40]	Filip L D, Plugaru N, Pintilie L 2019 Modell. Simul. Mater. Sci. Eng. 27 045008 Google Scholar
[41]	Kamimura S, Obukuro Y, Matsushima S, Nakamura H, Arai M, Xu C N 2015 J. Solid State Chem. 232 163 Google Scholar
[42]	Tauc J, Grigorovici R, Vancu A 1966 Phys. Status. 15 627 Google Scholar
[43]	Kamimura S, Yamada H, Xu C N 2012 Appl. Phys. Lett. 101 091113 Google Scholar
[44]	Kumaradhas P, Gopalan R S, Kulkarni G U 1999 Proc. Indian Acad. Sci. (Chem. Sci.) 111 569 Google Scholar

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Vol. 73, Issue 14 - 2024-07-20

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Physical mechanism of Ge doping enhanced Ruddlesden-Popper structure quasi-2D Sr₃Sn₂O₇ ceramic hybrid improper ferroelectricity

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Corresponding author: Wang Shou-Yu, sywang@tjnu.edu.cn ; Liu Wei-Fang, wfliu@tju.edu.cn

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