Title | The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory |
Author | |
Corresponding Author | Tse,Geoffrey |
Publication Years | 2023
|
DOI | |
Source Title | |
ISSN | 0217-9849
|
EISSN | 1793-6640
|
Abstract | 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. |
Keywords | |
URL | [Source Record] |
Indexed By | |
Language | English
|
SUSTech Authorship | First
; Corresponding
|
Funding Project | Shenzhen-Hong Kong cooperation zone for technology and innovation[HZQB-KCZYB-2020050]
|
WOS Research Area | Physics
|
WOS Subject | Physics, Applied
; Physics, Condensed Matter
; Physics, Mathematical
|
WOS Accession No | WOS:000958757400001
|
Publisher | |
ESI Research Field | PHYSICS
|
Scopus EID | 2-s2.0-85151831899
|
Data Source | Scopus
|
Citation statistics |
Cited Times [WOS]:0
|
Document Type | Journal Article |
Identifier | http://kc.sustech.edu.cn/handle/2SGJ60CL/524249 |
Department | Department of Physics 量子科学与工程研究院 |
Affiliation | 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 | Department of Physics; Institute for Quantum Science and Engineering |
Corresponding Author Affilication | Department of Physics; Institute for Quantum Science and Engineering |
First Author's First Affilication | Department of Physics; Institute for Quantum Science and Engineering |
Recommended Citation GB/T 7714 |
Tse,Geoffrey. The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory[J]. Modern Physics Letters B,2023.
|
APA |
Tse,Geoffrey.(2023).The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory.Modern Physics Letters B.
|
MLA |
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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