RT Journal Article
T1 Pressure-Driven Metallization in Hafnium Diselenide
A1 Andrada Chacón, Adrián
A1 Morales García, Ángel
A1 Salvadó, Miguel A.
A1 Pertierra, Pilar
A1 Franco, Ruth
A1 Garbarino, Gastón
A1 Taravillo, Mercedes
A1 Barreda Argüeso, José A.
A1 González, Jesús
A1 García Baonza, Valentín
A1 Recio, J. Manuel
A1 Sánchez Benítez, Francisco Javier
AB 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.
PB American Chemistry Society
SN 0020-1669
SN 1520-510X
YR 2021
FD 2021-01-15
LK https://hdl.handle.net/20.500.14352/116585
UL https://hdl.handle.net/20.500.14352/116585
LA eng
NO Andrada-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.
NO Ministerio de Ciencia e Innovación
NO Principado de Asturias
DS Docta Complutense
RD 4 abr 2025