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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/193677
Pressure-Driven Metallization in Hafnium Diselenide
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The quest for new transition metal dichalcogenides (TMDs) with outstanding electronic properties operating at ambient conditions draws us to investigate the 1T-HfSe2 polytype under hydrostatic pressure. Diamond anvil cell (DAC) devices coupled to in- situ synchrotron X-ray, Raman and optical (VIS-NIR) absorption experiments along with density functional theory (DFT) based calculations prove that: (i) bulk 1T-HfSe2 exhibits strong structural and vibrational anisotropies, being the interlayer direction especially sensitive to pressure changes, (ii) the indirect gap of 1T-HfSe2 trend to vanish by a -0.1 eV/GPa pressure rate, slightly faster than MoS2 or WS2, (iii) the onset of the metallic behavior appears at Pmet ~10 GPa, which is to date the lowest pressure among common TMDs, and finally (iv) the electronic transition is explained by the bulk modulus B0-Pmet correlation, along with the pressure coefficient of the band gap, in terms of the electronic overlap between chalcogenide p-type and metal d-type orbitals.
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ANDRADA CHACON, Adrian, et al. Pressure-Driven Metallization in Hafnium Diselenide. Inorganic Chemistry. 2021. Vol. 60, num. 3, pags. 1746-1754. ISSN 0020-1669. [consulted: 14 of October of 2026]. Available at: https://hdl.handle.net/2445/193677