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Charge Transfer Variability in Misfit Layer Compounds: Comparison of SnS‐SnS 2 and LaS‐TaS 2
Author(s) -
Lorenz Tommy,
Baburin Igor A.,
Joswig JanOle,
Seifert Gotthard
Publication year - 2017
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.201600148
Subject(s) - chemistry , charge (physics) , van der waals force , transfer (computing) , layer (electronics) , chemical physics , density functional theory , condensed matter physics , nanotechnology , computational chemistry , molecule , physics , quantum mechanics , materials science , parallel computing , computer science , organic chemistry
Abstract The present paper compares and discusses two selected misfit (layer) compounds exemplarily, namely SnS‐SnS 2 and LaS‐TaS 2 . 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‐SnS 2 and many other layered structures or a strong interaction related to a remarkable charge transfer between the layers as in LaS‐TaS 2 .