The structural, electronic, optical, mechanical and vibrational properties of Te₂W with HSE03 functional

Tse, Geoffrey1,2,3

2023-08-01

10.1142/S021798492350224X

MODERN PHYSICS LETTERS B   Impact Factor & Quartile

0217-9849

1793-6640

The structural, electronic, optical, mechanical and vibrational properties of hexagonal Di-Tellurium-Tungsten (Te2W) are exploited with a hybrid Heyd-Scuseria-Ernzerhof 2003 (HSE03) functional and semi-local general gradient approximation (GGA) scheme using ab initio density functional theory (DFT) calculations. The structural and electronic properties have been analyzed with the band structure and electron orbitals from the partial density of states (PDOS). Our reflectivity data from optical spectra explain its applications over mechanical engineering such as lubricant oils, further with the fact that the refractive index results obtained suggest the possibility of deploying Te2W material over optical displays. Our work finalizes by testifying the physical and mechanical stability, with our DFT-calculated elastic coefficients along with its criteria, mechanical moduli and phonon data provided. In general, our non-local hybrid functional corrects the band structure and bandgap energy E-g extremely well, over the traditional semi-local exchange-correlation functional.

DFT Te2W electronic optical mechanical vibrational

SCI

English

First ; Corresponding

Shenzhen-Hong Kong co-operation zone for technology and innovation[HZQB-KCZYB-2020050]

Physics

Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical

WOS:001048342900001

WORLD SCIENTIFIC PUBL CO PTE LTD

PHYSICS

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn SIQSE, Shenzhen, Peoples R China
2.Int Quantum Acad SIQA, Shenzhen, Peoples R China
3.Hefei Natl Lab, Shenzhen Branch, Shenzhen, Peoples R China

Tse, Geoffrey. The structural, electronic, optical, mechanical and vibrational properties of Te₂W with HSE03 functional[J]. MODERN PHYSICS LETTERS B,2023.

Tse, Geoffrey.(2023).The structural, electronic, optical, mechanical and vibrational properties of Te₂W with HSE03 functional.MODERN PHYSICS LETTERS B.

Tse, Geoffrey."The structural, electronic, optical, mechanical and vibrational properties of Te₂W with HSE03 functional".MODERN PHYSICS LETTERS B (2023).