What is it about?
We have presented the results of Density Functional Theory (DFT) calculations to investigate the structural, electronic, and vibrational properties of lead-based sulphide compound. This is the second article I have published in Materials Letters in 2025!
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Why is it important?
The bandstructure at non-local HSE03 level provide an accurate estimate on the nature and the value of the bandgap energy in “selected” exchange-correlation functionals. Meanwhile, the electronic band structure and its bandgap energy are corrected with this non-local functional. We demonstrated that the calculations give useful information to understand other characteristics of the material. The dynamic instability has also been verified with phonon dispersion.
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: Computational modelling and simulations of the structural, electronic, and vibrational properties of PbS2, Materials Letters, June 2025, Elsevier,
DOI: 10.1016/j.matlet.2025.138929.
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