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Origin of distorted 1T-phase ReS₂: first-principles study.

Ji-Hae Choi¹, Seung-Hoon Jhi¹

¹Department of Physics, Pohang University of Science and Technology, Cheongam-ro 77, Pohang 37673, Republic of Korea.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|February 20, 2018

Summary

Group-VIIB transition metal dichalcogenides (TMDCs) stabilize in a unique 1T″ phase due to a Peierls-like instability. This stability arises from two half-filled bands and local chemical bonding, ensuring robustness against compositional changes.

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Area of Science:

Materials Science
Condensed Matter Physics
Solid-State Chemistry

Background:

Group-VIIB transition metal dichalcogenides (TMDCs) exhibit unique structural properties, primarily stabilizing in a distorted 1T″ phase.
This contrasts with the diverse stable and metastable phases observed in other TMDCs.

Purpose of the Study:

To investigate the fundamental structural origins of the 1T″ phase in Group-VIIB TMDCs.
To elucidate the electronic and bonding mechanisms responsible for the phase stability.

Main Methods:

Utilized first-principles calculations to model the electronic structure and phase transitions.
Analyzed the Lindhard function and total energy curves to understand charge density wave (CDW) formation and Landau transitions.

Main Results:

Identified a quasi-1D Peierls-like instability driving the transition from the 1T' to the 1T″ phase in ReS₂ monolayer.
Demonstrated that two half-filled bands in 1T'-ReS₂ lead to a robust CDW phase with significant band gap opening.
Showcased that overlapping bands ensure phase stability against compositional variations, unlike single-band driven instabilities.

Conclusions:

The stable 1T″ phase in Group-VIIB TMDCs is fundamentally governed by the presence of two half-filled bands and local chemical bonding.
This electronic configuration results in a robust charge density wave, ensuring structural integrity across different compositions.