What is it about?
We have presented the results of Density Functional Theory (DFT) calculations to investigate the stability, structural, electronic, optical, mechanical, and vibrational properties of carbon-based chalcogenides compound. This is the second article I have published myself in Elsevier in 2025!
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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 band structure and its bandgap energy are 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 dynamic stability is also confirmed with phonon dispersion.
Perspectives
The findings of this work would be beneficial to both theoretical and experimental research works to explore the future potential optoelectronics applications!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: First-principle calculations to investigate structural, electronic, optical, elastic, and phonon properties of carbon-based IV compounds (Ge, Sn) with hybrids, Chemical Physics, March 2025, Elsevier,
DOI: 10.1016/j.chemphys.2025.112702.
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