What is it about?
We have presented the results of Density Functional Theory(DFT) calculations to investigate the structural, electronic, optical, elastic, and vibrational properties of molybdenum-based chalcogenide core-shell heterostructure. This is the first article we have published in Physica B in 2025！
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Photo by Leonhard Niederwimmer on Unsplash
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 other theoretical and experimental research works to explore new potential applications！
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: The exploration of ground state properties in a MoS2/MoSe2 core–shell nanowire: An ab initio approach, Physica B Condensed Matter, October 2025, Elsevier,
DOI: 10.1016/j.physb.2025.417642.
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