The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory

Tse，Geoffrey1,2

2023

10.1142/S0217984923500343

Modern Physics Letters B   Impact Factor & Quartile

0217-9849

1793-6640

Using ab initio first-principles calculations, we investigate the structural, electronic, optical, and vibrational properties of Silver Sulphide Ag3S and Selenide Ag3Se with nonlocal hybrids exchange-correlation functional. With our computational predictions, we manage to classify the material to be Fermi-Dirac semi-metal, rather than Weyl metal. Our calculated results show that the electronic band in between the Fermi-Dirac cone shifts downward when we replace the element Sulphide S with Selenide Se. The obtained optical results such as absorption coefficients and dielectric functions (conductivity, reflectivity, etc.) are similar for both Ag3S and Ag3Se. A high absorption coefficient of 2 × 105 cm-1 has been reported, and about 50% of light is reflected. In Raman spectra, the AgX-X managed to shift downward when replacing the element X, sulphide S with selenide Se, while the Agrigid shifts upward (to higher wavelength). The rotation and vibration of the bonding between atoms have also been explained. The calculated results of Silver-VI compounds provide useful information in the exploitation of more complicated structures.

DFT elastic electronic HSE optical vibrational

SCI

English

First ; Corresponding

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

Physics

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

WOS:000958757400001

WORLD SCIENTIFIC PUBL CO PTE LTD

PHYSICS

2-s2.0-85151831899

Scopus

1.Shenzhen Institute for Quantum Science and Engineering (SIQSE),Southern University of Science and Technology,Shenzhen,China
2.International Quantum Academy (SIQA),Shenzhen Branch,Hefei National Laboratory,Shenzhen,Futian District,China

Tse，Geoffrey. The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory[J]. Modern Physics Letters B,2023.

Tse，Geoffrey.(2023).The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory.Modern Physics Letters B.

Tse，Geoffrey."The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory".Modern Physics Letters B (2023).