What is it about?
In summary, we have presented the results of Density Functional Theory (DFT) calculations to investigate the stability, structural, electronic, optical, and mechanical properties of Tn-doped SnSe2. This work is inspired by myself who pursuit my PhD in GaAs and InAs ab. initio. DFT calculations back in Manchester (UK).
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Why is it important?
The Kohn-Sham bandstructure, optical spectra and elastic constants at (Heyd-Scuseria-Ernzerhof) HSE03 level provide accurate estimates on the nature and the value of the main bandgap, absorption maxima, and other mechanical properties in “non-local” exchange-correlation functionals. We demonstrated that the calculations give useful information to understand the origin of other theoretically observed optical absorption, and dielectric constants. This work also highlights the importance of how the Tellurium (Te) chemical compositions could affect on the Bandgap Energy, g2 parameter, effective electron mass, and possibly the transport properties of the transitional metal di-chalcogenide (TMD) compound.
Perspectives
Our findings will contribute the understanding the fundamental mechanisms in red-shift on the optical absorption plot as well as improvement of optical device performances in applications. These results are interesting and provide references to further experimental investigations of other possible combinations of TMD alloys.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Density functional theory: The structural, electronic, optical, mechanical, and vibrational properties of bulk and Te-doped SnSe2, International Journal of Modern Physics B, June 2022, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s0217979222501235.
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