Charge Transfer Variability in Misfit Layer Compounds: Comparison of SnS-SnS2 and LaS-TaS2

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

Abstract

The present paper compares and discusses two selected misfit (layer) compounds exemplarily, namely SnS-SnS2 and LaS-TaS2. We have employed a density-functional theory-based approach to calculate structural, energetic, and electronic properties of these structures. We have put emphasis on the difference between single layers, combined double-layer systems and periodically stacked bulk structures. Especially the varying magnitudes of charge transfer between the sublayers were studied. We demonstrate how the chemical constitution of the sublayers affects the interlayer interactions: these may be a weak non-bonding van-der-Waals dominated interlayer interaction as in SnS-SnS2 and many other layered structures or a strong interaction related to a remarkable charge transfer between the layers as in LaS-TaS2.

Details

OriginalspracheEnglisch
Seiten (von - bis)553-559
Seitenumfang7
FachzeitschriftIsrael Journal of Chemistry
Jahrgang57
Ausgabenummer6
PublikationsstatusVeröffentlicht - 1 Juni 2017
Peer-Review-StatusJa

Externe IDs

Scopus 85011571477

Schlagworte

ASJC Scopus Sachgebiete

Schlagwörter

  • charge transfer, lanthanum sulfide, misfit compounds, tantalum sulfide, tin sulfide