Issue 22, 2021

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

Abstract

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.

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

Article information

Article type
Research Article
Submitted
13 Tem 2021
Accepted
14 Eyl 2021
First published
14 Eyl 2021

Inorg. Chem. Front., 2021,8, 4780-4790

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

A. Liang, P. Rodriguez-Hernandez, A. Muñoz, S. Rahman, A. Segura and D. Errandonea, Inorg. Chem. Front., 2021, 8, 4780 DOI: 10.1039/D1QI00870F

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