Ir6In32S21, a polar, metal-rich semiconducting subchalcogenide.

Chemical Science
Jason F KhouryMercouri G Kanatzidis

Abstract

Subchalcogenides are uncommon, and their chemical bonding results from an interplay between metal-metal and metal-chalcogenide interactions. Herein, we present Ir6In32S21, a novel semiconducting subchalcogenide compound that crystallizes in a new structure type in the polar P31m space group, with unit cell parameters a = 13.9378(12) Å, c = 8.2316(8) Å, α = β = 90°, γ = 120°. The compound has a large band gap of 1.48(2) eV, and photoemission and Kelvin probe measurements corroborate this semiconducting behavior with a valence band maximum (VBM) of -4.95(5) eV, conduction band minimum of -3.47(5) eV, and a photoresponse shift of the Fermi level by ∼0.2 eV in the presence of white light. X-ray absorption spectroscopy shows absorption edges for In and Ir do not indicate clear oxidation states, suggesting that the numerous coordination environments of Ir6In32S21 make such assignments ambiguous. Electronic structure calculations confirm the semiconducting character with a nearly direct band gap, and electron localization function (ELF) analysis suggests that the origin of the gap is the result of electron transfer from the In atoms to the S 3p and Ir 5d orbitals. DFT calculations indicate that the average hole effective masses near t...Continue Reading

References

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Nov 1, 2005·Angewandte Chemie·Mercouri G KanatzidisWolfgang Jeitschko
May 10, 2011·The Journal of Physical Chemistry. a·Volker L DeringerRichard Dronskowski
Sep 21, 2011·Physical Review Letters·P D C KingPh Hofmann
Mar 12, 2013·Nature Materials·Bertold RascheJeroen van den Brink
Jun 26, 2015·Angewandte Chemie·Nicholas P CaltaMercouri G Kanatzidis
Feb 26, 2016·Journal of Computational Chemistry·Stefan MaintzRichard Dronskowski
Nov 8, 2019·Journal of the American Chemical Society·Jason F KhouryMercouri G Kanatzidis

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Methods Mentioned

BETA
X-ray

Software Mentioned

Vienna ab initio Simulation Package ( VASP )
SHELXT
SHELXL
Athena
Open Quantum Materials Database ( OQMD )
LOBSTER
Demeter
SADABS
SAINT

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