preprints.org > chemistry and materials science > physical chemistry > doi: 10.20944/preprints202408.0554.v1 (registering DOI)

Preprint Article Version 1 This version is not peer-reviewed

Version 1 : Received: 7 August 2024 / Approved: 7 August 2024 / Online: 8 August 2024 (13:20:31 CEST)

The prototype misfit layer compound (SnS)1.17NbS2 consists of alternatively a metallic triatomic NbS2 layer in which Nb atoms are sandwiched by S atoms and an insulating SnS double-layer of NaCl-type structure. Here we investigate the effect of lattice misfit on the stability and chemical bonding in the misfit layer compound using a first-principles density-functional theory approach. The calculations show that for the (SnS)1+xNbS2 approximants, the most stable one has x = 0.167, close to the experimental observations. Charge analysis finds a moderate charge transfer from the SnS to NbS2. Sn or S vacancies in the SnS part affect the electronic properties and interlayer interactions. The obtained information here helps understand the mechanism of formation and stability of the misfit layer compounds and ferecrystals, and further to design of novel multilayer compounds and emerging van der Waals heterostructures.

Misfit layer compound; Commensurate approximation; Misfit and stability; Interlayer interactions; First-principles; Density-functional theory

Chemistry and Materials Science, Physical Chemistry

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