The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory
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.
First ; Corresponding
Shenzhen-Hong Kong cooperation zone for technology and innovation[HZQB-KCZYB-2020050]
|WOS Research Area|
Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical
|WOS Accession No|
|ESI Research Field|
Cited Times [WOS]:1
|Document Type||Journal Article|
|Department||Institute for Quantum Science and Engineering|
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
|First Author Affilication||Institute for Quantum Science and Engineering|
|Corresponding Author Affilication||Institute for Quantum Science and Engineering|
|First Author's First Affilication||Institute for Quantum Science and Engineering|
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).
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