Regensburg 2022 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 21: Optical Properties 1

HL 21.5: Vortrag

Mittwoch, 7. September 2022, 16:15–16:30, H32

Strain-induced bandgap transition in III-V semiconductors — •Badal Mondal and Ralf Tonner-Zech — Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, 04103 Leipzig, Germany

In the interest of a deep and thorough understanding of the effect of strain on the electronic properties, we have developed a systematic strategy for the analysis of composition-strain-bandgap relationship in III-V semiconductors. Using the tool of computational method, modern ab-initio density functional theory (DFT), we have shown that depending on the nature and strength of applied strain in the system the material behavior can change substantially. Namely, a direct bandgap semiconductor can transform to an indirect bandgap semiconductor and vice versa. This ultimately enables us to construct the ‘bandgap phase diagram’ [1] by mapping the different direct-indirect transition points with composition and strain. By combining the advanced tools of machine learning with DFT, we have further developed an efficient approach to extend the scope in multinary systems. In combination with the thermodynamic phase diagram, we have shown that this new way of mapping the effect of strain will significantly improve the future developments in terms of strategic choice of certain application-oriented best-suited material systems or vice versa.

[1] https://bmondal94.github.io/Bandgap-Phase-Diagram/, 2022

Acknowledgments: This work is supported by the German Research Foundation (DFG) in the framework of the Research Training Group “Functionalization of Semiconductors” (GRK 1728).