Fitxers

714152.pdf (1.61 MB)

Tipus de document

Article

Versió

Versió acceptada

Data de publicació

2021-02-01

Tots els drets reservats

Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/193677

Pressure-Driven Metallization in Hafnium Diselenide

Títol de la revista

Autors

Director/Tutor

ISSN de la revista

Títol del volum

Recurs relacionat

https://doi.org/10.1021/acs.inorgchem.0c03223

Resum

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.

Matèries

Materials, Química física

Matèries (anglès)

Materials, Physical and theoretical chemistry

Citació

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)

Citació

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: 25 of May of 2026]. Available at: https://hdl.handle.net/2445/193677

Exportar metadades

JSON - METS

Compartir registre