What is it about?
In summary, we have presented the results of semi-local GGA calculations to investigate the stability, structural, electronic, optical, and mechanical properties of Sb2Se3. This publication is inspired by one of my colleagues/staff during my stay in Shenzhen.
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Photo by Michal Matlon on Unsplash
Why is it important?
The bandstructure, optical spectra and elastic constants provide reasonably accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “semi-local” GGA-PBE exchange-correlation functionals. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed optical absorption, and (both real and imaginary) dielectric constants. This work also highlights and measures mechanical properties of the V2-VI3 alloy compound such as ductility, hardness, and stability of the material. Our findings will contribute the understanding of fundamental interests in further investigations of more complicated nanostructures.
Perspectives
This work marks 2 years of my celebration since working in Shenzhen International Quantum Academy in Shenzhen, P.R. China.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Evaluation of the structural, electronic, optical, and mechanical properties of Sb2Se3 using density functional theory, International Journal of Modern Physics B, January 2023, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217979223502235.
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