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Pressure-Driven Metallization in Hafnium Diselenide

Abstract: The 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.

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 Fuente: Inorg. Chem. 2021, 60, 3, 1746?1754

Editorial: American Chemical Society

 Fecha de publicación: 01/01/2021

Nº de páginas: 9

Tipo de publicación: Artículo de Revista

 DOI: 10.1021/acs.inorgchem.0c03223

ISSN: 0020-1669,1520-510X

Proyecto español: PGC2018-094814-B-C21 ; PGC2018-094814-BC22 ; RED2018-102612-T

Url de la publicación: https://doi.org/10.1021/acs.inorgchem.0c03223

Autores/as

ANDRADA-CHACÓN, ADRIAN

MORALES-GARCÍA, ÁNGEL

SALVADÓ, MIGUEL A.

PERTIERRA, PILAR

FRANCO, RUTH

GARBARINO, GASTÓN

TARAVILLO, MERCEDES

JOSE ANTONIO BARREDA ARGÜESO

GARCÍA BAONZA, VALENTÍN

RECIO, J. MANUEL

SÁNCHEZ-BENÍTEZ, JAVIER