What is it about?
In summary, we have presented the results of non-local hybrid calculations to investigate the stability, structural, electronic, and optical properties of silver-related compound. This work is inspired by colleagues/staff in Southern University of Science and Technology (SUSTech).
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Why is it important?
The bandstructure, optical spectra and elastic constants at Heyd-Scuseria-Ernzerhof (HSE03) level provide relatively accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other properties in “non-local” exchange-correlation functionals. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed optical absorption, and (both real and imaginary) dielectric constants. This work also highlights and measures Raman properties of the Ag-VI alloy compound such as stability of the material.
Perspectives
Our findings will contribute the understanding of fundamental interests in further investigations of other complicated nanostructures.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: The electronic, optical, and vibrational properties of Ag3X (X = S, Se) with density functional theory, Modern Physics Letters B, March 2023, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217984923500343.
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