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 one-dimensional nanotube-like Bismuth.
Featured Image
Photo by Hans Reniers on Unsplash
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 the future potential applications, especially in electronics applications!
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: First-Principle Prediction of a Ground State Crystal Properties of a One-Dimensional Nanotube-Like Structure on Bismuth, Materials Open, May 2024, World Scientific Pub Co Pte Lt,
DOI: 10.1142/s281108622450002x.
You can read the full text:
Contributors
The following have contributed to this page
