中文版 | English
Title

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

Author
Corresponding AuthorTse,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 TypeJournal Article
Identifierhttp://kc.sustech.edu.cn/handle/2SGJ60CL/524249
DepartmentDepartment 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 AffilicationDepartment of Physics;  Institute for Quantum Science and Engineering
Corresponding Author AffilicationDepartment of Physics;  Institute for Quantum Science and Engineering
First Author's First AffilicationDepartment 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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