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Potassium-intercalated bulk HfS$ 2$ and HfSe$ 2$: Phase stability, structure, and electronic structure by Habenicht, Carsten; Simon, Jochen; Richter, Manuel; Schuster, Roman; Knupfer, Martin; Büchner, Bernd is a scholarly article available to read on EtoBox.

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We have studied potassium-intercalated bulk HfS$_2$ and HfSe$_2$ by combining transmission electron energy loss spectroscopy, angle-resolved photoemission spectroscopy and density functional theory calculations. Calculations of the formation energies and the evolution of the energies of the charge carrier plasmons as a function of the potassium content show that certain, low potassium concentrations $x$ are thermodynamically unstable. This leads to the coexistence of undoped and doped domains if the provided amount of the alkali metal is insufficient to saturate the whole crystal with the minimum thermodynamically stable potassium stoichiometry. Beyond this threshold concentration the domains disappear, while the alkali metal and charge carrier concentrations increase continuously upon further addition of potassium. At low intercalation levels, electron diffraction patterns indicate a significant degree of disorder in the crystal structure. The initial order in the out-of-plane direction is restored at high $x$ while the crystal layer thicknesses expand by 33-36%. Superstructures emerge parallel to the planes which we attribute to the distribution of the alkali metal rather than st

Author

Habenicht, Carsten; Simon, Jochen; Richter, Manuel; Schuster, Roman; Knupfer, Martin; Büchner, Bernd

Published

2020

Language

EN