AuPb2I7: A Narrow Bandgap Au3+ Iodide Semiconductor

Grant C.B. Alexander, Douglas H. Fabini, Ram Seshadri, Mercouri G Kanatzidis

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The unusual Au3+ ternary halide AuPb2I7 has been isolated from reactions of AuI, PbI2, and I2. AuPb2I7 crystallizes in the triclinic P1̄ space group as micron-scale needles with cell dimensions a = 4.5170(3) Å, b = 7.3847(4) Å, c = 12.2970(7) Å, α = 76.374(4)°, β = 83.711(4)°, γ = 72.987(3)° at room temperature with p = 6.538 g/cm3 and has no structural phase transition down to 100 K. The title compound has a unique three-dimensional structure composed of [Pb2I7]3- pseudolayers extending in [010] bridged by square planar Au3+ at an oblique angle in the [001] direction. The pseudolayers are composed of 1/[Pb2I2]2+ chains propagating down [100] linked by square planar I- ions through [010]. AuPb2I7 has a bandgap of 1.17 eV and is stable in air for several days, before degrading to PbI2, Au0, and I2. Density functional theory calculations show that AuPb2I7 is an indirect bandgap semiconductor where the bandgap stems predominantly from Au-I metal-ligand charge transfer.

Original languageEnglish
Pages (from-to)804-810
Number of pages7
JournalInorganic Chemistry
Volume57
Issue number2
DOIs
Publication statusPublished - Jan 16 2018

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Iodides
iodides
Energy gap
Semiconductor materials
stems
needles
Needles
halides
Density functional theory
Charge transfer
Phase transitions
Metals
charge transfer
Ions
density functional theory
Ligands
ligands
air
room temperature
Air

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

AuPb2I7 : A Narrow Bandgap Au3+ Iodide Semiconductor. / Alexander, Grant C.B.; Fabini, Douglas H.; Seshadri, Ram; Kanatzidis, Mercouri G.

In: Inorganic Chemistry, Vol. 57, No. 2, 16.01.2018, p. 804-810.

Research output: Contribution to journalArticle

Alexander, Grant C.B. ; Fabini, Douglas H. ; Seshadri, Ram ; Kanatzidis, Mercouri G. / AuPb2I7 : A Narrow Bandgap Au3+ Iodide Semiconductor. In: Inorganic Chemistry. 2018 ; Vol. 57, No. 2. pp. 804-810.
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