压力诱导下CsGeBr3的结构相变

曲佳 王弈铭 王欣 杨文革

曲佳, 王弈铭, 王欣, 杨文革. 压力诱导下CsGeBr3的结构相变[J]. 高压物理学报, 2024, 38(5): 050102. doi: 10.11858/gywlxb.20230769
引用本文: 曲佳, 王弈铭, 王欣, 杨文革. 压力诱导下CsGeBr3的结构相变[J]. 高压物理学报, 2024, 38(5): 050102. doi: 10.11858/gywlxb.20230769
QU Jia, WANG Yiming, WANG Xin, YANG Wenge. Pressure-Induced Structural Phase Transition in Halide Perovskite CsGeBr3[J]. Chinese Journal of High Pressure Physics, 2024, 38(5): 050102. doi: 10.11858/gywlxb.20230769
Citation: QU Jia, WANG Yiming, WANG Xin, YANG Wenge. Pressure-Induced Structural Phase Transition in Halide Perovskite CsGeBr3[J]. Chinese Journal of High Pressure Physics, 2024, 38(5): 050102. doi: 10.11858/gywlxb.20230769

压力诱导下CsGeBr3的结构相变

doi: 10.11858/gywlxb.20230769
详细信息
    作者简介:

    曲 佳(1995-),女,博士研究生,主要从事卤化物钙钛矿的高压物性研究.E-mail:qujia19@mails.jlu.edu.cn

    通讯作者:

    王 欣(1973-),男,博士,教授,主要从事极端条件下材料的物性研究. E-mail:xin_wang@jlu.edu.cn

    杨文革(1968-),男,博士,教授,主要从事高压材料的结构和物性研究. E-mail:yangwg@hpstar.ac.cn

  • 中图分类号: O521.2

Pressure-Induced Structural Phase Transition in Halide Perovskite CsGeBr3

  • 摘要: 近年来,压力下卤化物钙钛矿成为新的研究热点,呈现出许多优异的电学和光学等特性。高压下钙钛矿结构演变研究是所有物性研究的基石和重点。利用金刚石对顶砧压机,结合原位高压同步辐射X射线衍射、原位高压拉曼光谱、紫外-可见-近红外分光光度计测量技术和第一性原理计算,对全无机卤化物钙钛矿CsGeBr3在高压下的结构演变进行了系统研究。结果表明:CsGeBr3在常压下是菱方$ R3m $结构;在1 GPa时,CsGeBr3发生菱方$ R3m $到立方$ Pm\overline{3}m $的结构相变;在更高的压力下保持立方结构;菱方$ R3m $到立方$ Pm\overline{3}m $的相变是可逆的。研究结果为进一步探索卤化物钙钛矿在压力下的性质、拓展其应用前景提供了重要的科学依据。

     

  • 图  (a) CsGeBr3的SEM和EDS图像,(b) 常压下CsGeBr3的XRD谱与PDF标准卡的对比结果

    Figure  1.  (a) SEM and EDS images of CsGeBr3; (b) XRD pattern of CsGeBr3 under ambient pressure compared with PDF card

    图  (a) CsGeBr3的原位XRD谱随压力的变化,(b) 不同压力下CsGeBr3的XRD环,(c) 不同压力下CsGeBr3的XRD谱的Rietveld精修结果

    Figure  2.  (a) In situ XRD patterns of CsGeBr3 as a function of pressure; (b) XRD rings of CsGeBr3 at different pressures; (c) results of Rietveld refinement of XRD patterns of CsGeBr3 at different pressures

    图  (a) CsGeBr3的晶胞体积随压力的变化(低压相和高压相的p-V曲线均用Birch-Murnaghan状态方程拟),(b) CsGeBr3αβdGe-Br/(a/2)随压力的变化,(c) CsGeBr3在常压和高压下的晶体结构

    Figure  3.  (a) Formula unit cell volume of CsGeBr3 as a function of pressure (The p-V curves for low-pressure phase and high-pressure phase are both fitted with the Birch-Murnaghan equation of state); (b) α, β and dGe-Br/(a/2) of CsGeBr3 at various pressures; (c) crystal structure of CsGeBr3 under ambient pressure and high-pressure

    图  (a) 不同压力下CsGeBr3的原位拉曼光谱,(b) 30~250 cm−1范围内拉曼峰位随压力的变化,(c) 单晶CsGeBr3的原位紫外-可见-近红外吸收谱,(d) CsGeBr3在不同压力下的光学带隙(插图为常压下的Tauc图),(e) 加压过程中CsGeBr3的光学影像

    Figure  4.  (a) In situ Raman spectra of CsGeBr3 at diffrent pressures; (b) pressure dependence of the Raman peak positions in the wavenumber range of 30–250 cm−1; (c) in situ ultraviolet-visible-near infrared (UV-Vis-NIR) absorption spectra of single crystal CsGeBr3 under compression; (d) pressure dependence of the bandgaps of CsGeBr3 (The illustration shows the Tauc plot for ambient pressure); (e) optical photos of CsGeBr3 during compression

    图  (a) 三阶Birch-Murnaghan状态方程拟合的E-V曲线,(b) $ R3m $$ Pm\overline{3}m $相的焓差ΔH与压力的变化关系

    Figure  5.  (a) E-V curve fitted by third-order Birch-Murnaghan EOS; (b) relative enthalpies ΔH of $ R3m $ and $ Pm\overline{3}m $ phases vs. pressure

    表  1  不同压力下 CsGeBr3的XRD谱的Rietveld精修结果

    Table  1.   Rietveld refinement results of XRD patterns for CsGeBr3 at different pressures

    Pressure/GPa Crystal system Space group a α/(°) β/(°)
    0.80 Rhombohedral R3m 5.544 43(12) 89.137 6(33) 94.018 1(30)
    1.43 Cubic ${ Pm\overline{3}m }$ 5.462 94(19) 90 90
    3.01 Cubic $ {Pm\overline{3}m }$ 5.358 09(14) 90 90
    Pressure/GPa dGe-Br $d'_{{\mathrm{Ge\text{-}Br}}} $/Å V3 Z Rp/% Rwp/%
    0.80 2.585 19(6) 2.968 27(6) 170.382(11) 1 1.16 1.89
    1.43 2.731 47(10) 163.034(17) 1 1.53 2.45
    3.01 2.679 05(7) 153.826(12) 1 1.12 1.82
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出版历程
  • 收稿日期:  2023-10-25
  • 修回日期:  2023-12-15
  • 录用日期:  2023-12-25
  • 网络出版日期:  2024-07-19
  • 刊出日期:  2024-09-29

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