Published January 7, 2021 | Version v1
Journal article Open

Electronic and crystal structure of bi-intercalated titanium diselenide CuxNiyTiSe2

Creators

  • 1. Institute of Metal Physics, Russian Academy of Sciences-Ural Division, 620990 Yekaterinburg, Russia
  • 2. Institute of Metallurgy, Ural Branch of Russian Academy of Sciences, Yekaterinburg, Russia
  • 3. IOM-CNR, Elettra – Sincrotrone Trieste S.C.p.A., S.S. 14-km 163.5, 34149 Basovizza, Trieste, Italy
  • 4. IOM-CNR, Laboratorio TASC, S.S. 14-km 163.5, 34149 Basovizza, Trieste, Italy

Contributors

Researcher:

  • 1. Istituto Struttura della Materia-CNR (ISM-CNR), 00133 Roma, Italy

Description

A comprehensive study of the crystal and electronic structure of TiSe2 intercalated with two 3d metals, Cu and Ni, is presented. It is found that the intercalation of Cu into NixTiSe2 at room temperature leads to the displacement of the Ni atoms from the octahedral to tetrahedral sites with respect to the Se sublattice. This effect is explained by the charge transfer from Cu to the TiSe2-derived conduction band, which makes the chemical bond of Ni with the lattice more stable. This is because the hybridization between Ni 3d and Se 4p, 4s states is stronger than that between Ni 3d and Ti 3d in mono-intercalated NixTiSe2. Therefore, it is possible to control the type of the coordination of the intercalated transition metal atom by changing the concentration of doped electrons.

Notes

The research was carried out within the state assignment of Minobrnauki of Russia (theme "Electron" No. AAAA-A18-118020190098-5 and theme "Spin" No. AAAA-A18-118020290104-2) and with partial financial support of the RFBR (project 18-32-20141). This work has been done using facilities of the Shared Service Centre "Ural-M", Institute of Metallurgy of the Ural Branch of the Russian Academy of Sciences. I. P., S. N. and F. B. acknowledge funding from EUROFEL project (RoadMap Esfri). This project has received funding from the EU-H2020 research and innovation program under grant agreement No. 654360 having benefitted from the Access provided by IOM-CNR in Trieste (Italy) within the framework of the NFFA-Europe Transnational Access Activity. We acknowledge the Elettra Sincrotrone Trieste for providing access to its synchrotron radiation facilities and we thank N. Zema for assistance in using beamline CiPo.

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Additional details

Related works

Is cited by
Journal article: 10.1039/d0tc03277h (DOI)

Funding

NFFA-Europe – NANOSCIENCE FOUNDRIES AND FINE ANALYSIS - EUROPE 654360
European Commission