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Pressure-Driven Metallization in Hafnium Diselenide.

Adrián Andrada-Chacón¹, Ángel Morales-García², Miguel A Salvadó³

¹MALTA-Consolider Team, Departamento de Química Física, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Madrid 28040, Spain.

Inorganic Chemistry

|January 15, 2021

Summary

We discovered that 1T-Hafnium Diselenide (HfSe2) becomes metallic under hydrostatic pressure. This transition metal dichalcogenide (TMD) shows the lowest metallization pressure among its peers, indicating potential for new electronic applications.

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Area of Science:

Materials Science
Condensed Matter Physics
Solid State Chemistry

Background:

Transition metal dichalcogenides (TMDs) are crucial for electronic applications.
Investigating new TMDs with unique properties under ambient conditions is ongoing.
Hydrostatic pressure is a key parameter for tuning material properties.

Purpose of the Study:

To explore the electronic and structural properties of 1T-Hafnium Diselenide (HfSe2) under hydrostatic pressure.
To identify potential new TMD materials for technological applications.
To understand the pressure-induced electronic transitions in 1T-HfSe2.

Main Methods:

Utilizing diamond anvil cell (DAC) devices for high-pressure experiments.
Employing in situ synchrotron X-ray, Raman, and optical absorption spectroscopy.
Performing density functional theory (DFT)-based calculations.

Main Results:

Bulk 1T-HfSe2 exhibits significant structural and vibrational anisotropies, with interlayer regions sensitive to pressure.
The indirect band gap of 1T-HfSe2 closes at a rate of -0.1 eV/GPa, faster than MoS2 or WS2.
Metallic behavior emerges at approximately 10 GPa (Pmet), the lowest pressure observed for common TMDs.
The electronic transition is linked to the bulk modulus-pressure correlation and band gap pressure coefficient, involving orbital overlap.

Conclusions:

1T-HfSe2 demonstrates unique electronic properties under pressure, becoming metallic at exceptionally low pressures.
The observed metallization pressure is the lowest among known TMDs.
1T-HfSe2 is identified as a promising material for diverse technological applications due to its tunable electronic behavior.