Please use this identifier to cite or link to this item:
Title: Pressure-Driven Metallization in Hafnium Diselenide
Author: Andrada Chacon, Adrian
Morales Garcia, Angel
Salvado, Miguel A.
Pertierra, Pilar
Franco, Ruth
Garbarino, Gaston
Taravillo, Mercedes
Barreda Argueso, Jose A.
Gonzalez, Jesus
Baonza, Valentin Garcia
Recio, J. Manuel
Sanchez-Benitez, Javier
Keywords: Materials
Química física
Physical and theoretical chemistry
Issue Date: 1-Feb-2021
Publisher: American Chemical Society
Abstract: 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.
Note: Versió postprint del document publicat a:
It is part of: Inorganic Chemistry, 2021, vol. 60, num. 3, p. 1746-1754
Related resource:
ISSN: 0020-1669
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

Files in This Item:
File Description SizeFormat 
714152.pdf1.65 MBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.