First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds

Tse, Geoffrey1,2

2024-10-01

10.1016/j.chemphys.2024.112390

CHEMICAL PHYSICS   影响因子和分区

0301-0104

1873-4421

In this work, the electronic, optical, mechanical and phonon properties have been performed with DFT calculations. To summarize, there is a reduction in electronic bandgap, when comparing HfS2 2 and HfSe2 2 together. Band separation also occurs at a higher conduction level between K and H symmetry points, when replacing S with Se atoms on metal-chalcogen semiconductors. According to our partial density of states plot, there is a hybridization between the transition d state on Hf and p state on the chalcogen S atom on HfS2. 2 . The left shift on the optical moduli plots suggests the possibility of compressive strain built when substituting the S atom with the Se atom on the HfX2 2 compound. The elastic constants of both HfS2 2 and HfSe2 2 with GGA functional are in relatively good agreement with other theoretical data. Finally, the dynamic stability of HfS2 2 is confirmed by having no soft modes on the phonon dispersion plot.

HfX2 DFT Electronic Optical Mechanical Vibrational

SCI

英语

第一 ; 通讯

Shenzhen-Hong Kong Cooperation Zone for Technology and Innovation[HZQB-KCZYB-2020050]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:001279710300001

ELSEVIER

CHEMISTRY

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn, Shenzhen 518055, Peoples R China
2.Int Quantum Acad, Shenzhen 518048, Peoples R China

Tse, Geoffrey. First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds[J]. CHEMICAL PHYSICS,2024,586.

Tse, Geoffrey.(2024).First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds.CHEMICAL PHYSICS,586.

Tse, Geoffrey."First-principles calculations to investigate structural, electronic, optical and mechanical properties of Hafnium-based compounds".CHEMICAL PHYSICS 586(2024).