Andrada Chacón, AdriánMorales García, ÁngelSalvadó, Miguel A.Pertierra, PilarFranco, RuthGarbarino, GastónTaravillo, MercedesBarreda Argüeso, José A.González, JesúsGarcía Baonza, ValentínRecio, J. ManuelSánchez Benítez, Francisco Javier2025-01-282025-01-282021-01-15Andrada-Chacón, Adrián, et al. «Pressure-Driven Metallization in Hafnium Diselenide». Inorganic Chemistry, vol. 60, n.o 3, febrero de 2021, pp. 1746-54. DOI.org (Crossref), https://doi.org/10.1021/acs.inorgchem.0c03223.0020-16691520-510X10.1021/acs.inorgchem.0c03223https://hdl.handle.net/20.500.14352/116585The quest for new transition metal dichalcogenides (TMDs) with outstanding electronic properties operating under 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 tends 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. Overall, our findings identify 1T-HfSe2 as a new efficient TMD material with potential multipurpose technological applications.engAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal articlehttps://doi.org/10.1021/acs.inorgchem.0c03223https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c03223open access544Chemical calculationsElectrical conductivityElectronic propertiesMaterialsMetallizationQuímica2307 Química Física