Pressure-dependent modifications in the optical and electronic properties of Fe(IO3)3: the role of Fe 3d and I 5p lone–pair electrons,Inorganic Chemistry Frontiers

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Pressure-dependent modifications in the optical and electronic properties of Fe(IO3)3: the role of Fe 3d and I 5p lone–pair electrons
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2021-09-14 , DOI: 10.1039/d1qi00870f
Akun Liang ₁ , Placida Rodriguez-Hernandez ₂ , Alfonso Muñoz ₂ , Saqib Rahman _{3,

4} , Alfredo Segura ₁ , Daniel Errandonea ₁

Affiliation

We have determined by means of optical-absorption experiments that Fe(IO₃)₃ is an indirect band-gap material with a band-gap energy of 2.1 eV. This makes this compound the iodate with the smallest band gap. We also found that under compression the band-gap energy has an unusual non-linear pressure dependence, which is followed by an abrupt and discontinuous decrease of the band gap at 24 GPa. The observed behavior is explained by means of density-functional calculations, which show that the behavior of the band gap is governed by the combined influence of Fe 4d and I 5p lone pair electrons. In addition, the abrupt decrease of the band-gap energy at 24 GPa is a consequence of a first-order structural phase transition. These conclusions are confirmed by resistivity measurements, which show that intrinsic carriers dominate the transport properties of Fe(IO₃)₃.

中文翻译：

Fe(IO3)3 的光学和电子特性的压力相关修改：Fe 3d 和 I 5p 孤对电子的作用

我们通过光吸收实验确定 Fe(IO ₃ ) ₃是一种间接带隙材料，带隙能量为 2.1 eV。这使得该化合物成为带隙最小的碘酸盐。我们还发现，在压缩下，带隙能量具有不寻常的非线性压力依赖性，随后是 24 GPa 时带隙的突然和不连续减小。观察到的行为通过密度泛函计算来解释，这表明带隙的行为受 Fe 4d 和 I 5p 孤对电子的综合影响。此外，在 24 GPa 处带隙能量的突然下降是一级结构相变的结果。这些结论通过电阻率测量得到证实，这表明本征载流子支配着 Fe(IO ₃ ) ₃的传输特性。

更新日期：2021-09-22

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