Abstract
The solid solution In2−xSnxCo3S2 is attractive due to a variety of interesting properties depending on the In/Sn content, i.e. half metal ferromagnetic Sn2Co3S2, low dimensional metal In2Co3S2, and semiconducting thermoelectric InSnCo3S2. For the latter, crystal structure effects and a metal to insulator transition are not only related to electron counting but also to ordering of In and Sn within and between Co Kagome nets. These observations have not been adequately understood to date. The degree of ordering is now evaluated from neutron diffraction data to distinguish In and Sn. The origin and effects on crystal and electronic structures are studied by DFT calculations on a superstructure model. Relations of local bonding (electron localization function ELF and Bader's AIM theory), In/Sn site preference, crystal structure distortions, and the opening of the gap are explored. Results are generalised from predictions on isoelectronic compounds.
Highlights
Structure–property relations are the backbone of research on modern materials
According to the Electron Localization Function (ELF) plots anisotropy in bonding of the A site atoms must be DFT optimizations for InSnCo3S2 (SI, SII, SIV, and SV), compared to earlier XRD data from23 and8 for In2ÀxSnxCo3S2 are shown for the asup and the chex axes
We investigated the effect of In and Sn ordering in InSnCo3S2 on electronic and crystallographic structure distortion
Summary
Structure–property relations are the backbone of research on modern materials. Therein, low dimensional structures help to design storage, superconducting, magnetic and thermoelectric properties, and topological insulators.1–3 As a second adjusting screw, electronic exibility is exploited. Due to DFT calculations ordering of In and Sn on crystallographic sites between and within the Co Kagome lattices opens and closes the gap.11 A completely ordered semiconducting ground state is predicted to be preferred in energy by 0.11 eV with respect to the ordered metallic state.
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