Premium
Effect of In–Sn Ordering on Semiconducting Properties in InSnCo 3 S 2 – X‐ray, 119 Sn Mößbauer Spectroscopy, and DFT Studies
Author(s) -
Rothballer Jan,
Bachhuber Frederik,
Pielnhofer Florian,
Schappacher Falko M.,
Pöttgen Rainer,
Weihrich Richard
Publication year - 2013
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201200892
Subject(s) - chemistry , crystallography , spectroscopy , diffraction , x ray crystallography , electronic structure , crystal structure , x ray spectroscopy , transition metal , condensed matter physics , computational chemistry , physics , optics , quantum mechanics , catalysis , biochemistry
The crystallographic and electronic structure of shandite‐type InSnCo 3 S 2 was reinvestigated. Single‐crystal and powder X‐ray diffraction, 119 Sn Mößbauer spectroscopy, and DFT studies focused on the relation between the In–Sn ordering and a recently predicted semiconductor‐to‐metal transition. One aim of the combined experimental and theoretical approach was to show how the occupation of Sn and In sites causes structural distortions. The second aim was to point out effects on the electronic structure and the relative stability of structural variants with respect to In–Sn ordering. The interpretation of both X‐ray diffraction and Mößbauer spectroscopy data by DFT calculations helped to understand the effects from a nonlocal and a local point of view. This is a starting point of materials design for various applications.