What is it about?
In summary, we have presented the results of (Density Functional Theory) DFT calculations to investigate the stability, structural, electronic, and optical properties of As2Se3.
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Why is it important?
The Kohn-Sham bandstructure, optical spectra and elastic constants at (Perdew-Burke-Ernzerhof-Generalized-Gradient-Approximations) PBE-GGA level provide reasonably accurate estimates on the nature and the value of the main bandgap, absorption onsets, and other mechanical properties in “pure” exchange-correlation functionals. We demonstrated that the calculations give useful information to understand the origin of the experimentally observed optical absorption, refractive index, and (both real and imaginary) dielectric constants.
Perspectives
Our findings will contribute the understanding the fundamental mechanisms in ??? as well as improvement of device performance in optoelectronic applications, especially in single mode 1.56um chalcogenide fibres. These results are interesting and provide references to further experimental investigations of As2Se3 alloys as a low-cost optical material.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Evaluation of the structural, electronic, optical, elastic, and mechanical properties of As2Se3, Computational Condensed Matter, December 2021, Elsevier,
DOI: 10.1016/j.cocom.2021.e00633.
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