TY  - JOUR
A1  - Haverkamp, Robert
A1  - Sorgenfrei, Nomi
A1  - Giangrisostomi, Erika
A1  - Neppl, Stefan
A1  - Kühn, Danilo
A1  - Föhlisch, Alexander
T1  - Directional charge delocalization dynamics in semiconducting 2H-MoS2 and metallic 1T-LixMoS2
T2  - Scientific reports
N2  - The layered dichalcogenide MoS2 is relevant for electrochemical Li adsorption/intercalation, in the course of which the material undergoes a concomitant structural phase transition from semiconducting 2H-MoS2 to metallic 1T-LixMoS2. With the core hole clock approach at the S L1 X-ray absorption edge we quantify the ultrafast directional charge transfer of excited S3p electrons in-plane () and out-of-plane (perpendicular to) for 2H-MoS2 as tau 2H,=0.38 +/- 0.08 fs and tau 2H,perpendicular to =0.33 +/- 0.06 fs and for 1T-LixMoS2 as tau 1T,=0.32 +/- 0.12 fs and tau 1T,perpendicular to =0.09 +/- 0.07 fs. The isotropic charge delocalization of S3p electrons in the semiconducting 2H phase within the S-Mo-S sheets is assigned to the specific symmetry of the Mo-S bonding arrangement. Formation of 1T-LixMoS2 by lithiation accelerates the in-plane charge transfer by a factor of similar to 1.2 due to electron injection to the Mo-S covalent bonds and concomitant structural repositioning of S atoms within the S-Mo-S sheets. For excitation into out-of-plane orbitals, an accelerated charge transfer by a factor of similar to 3.7 upon lithiation occurs due to S-Li coupling.
Y1  - 2021
UR  - https://publishup.uni-potsdam.de/frontdoor/index/index/docId/58395
SN  - 2045-2322
VL  - 11
IS  - 1
PB  - Macmillan Publishers Limited, part of Springer Nature
CY  - London
ER  -