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 quasi-one-dimensional molybdenum sesquisulphide Mo2S3.
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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 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.
Perspectives
The findings of this work would be beneficial to both theoretical and experimental research works to explore more complicated structures of Mo2S3!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: The electronic, optical, and mechanical properties of quasi one-dimensional molybdenum sesquisulphide Mo2S3: a Density Functional Theory study, Materials Open, April 2024, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s2811086224500018.
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