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 Sn-doped Ga2O3. This work is inspired by one of my colleagues who pursuits his/her PhD in Mn-doped GaAs back in Manchester.
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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 maxima, and other mechanical properties in “pure” 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 the importance of how the Sn-chemical compositions could affect on the Bandgap Energy, the Fermi level and possibly the bandstructure (indirect/direct bandgap) of the Sn-Ga2O3 alloy compound.
Perspectives
Our findings will contribute the understanding the fundamental mechanisms in bandgap tuning as well as improvement of device performance in applications, especially in MOSFET/FINFETs. These results are interesting and provide references to further experimental investigations of alloys as a low-cost transistor.
Dr Geoffrey Tse
Southern University of Science and Technology
Read the Original
This page is a summary of: Evaluation of structural, electronic, optical, elastic, and mechanical properties of triclinic Sn-doped Ga2O3 using density functional theory, Computational Condensed Matter, January 2022, Elsevier,
DOI: 10.1016/j.cocom.2022.e00641.
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