What is it about?
In summary, we have presented the results of Density Functional Theory (DFT) calculations to investigate the stability, structural, electronic, optical, and mechanical properties of Germanium-based Sulphide compound. This is the first article I have published myself in Springers, after publishing one with my fellow colleagues in Manchester back in 2011.
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Photo by Elimende Inagella on Unsplash
Why is it important?
The bandstructure, optical spectra and elastic constants at non-local HSE03 level provide an accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “selected” exchange-correlation functionals. Meanwhile, the electronic bandstructure and its bandgap energy is corrected with this non-local functional. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed optical absorption, (both real and imaginary) dielectric constants, elastic moduli, etc. The dynamical stability is also confirmed.
Perspectives
The findings of this work would be beneficial to both theoretical and experimental research works to explore the future potential applications!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: The structural, electronic, optical, elastic, and vibrational properties of GeS2 using HSE03: a first-principle investigation, Journal of Computational Electronics, July 2024, Springer Science + Business Media,
DOI: 10.1007/s10825-024-02196-z.
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