First-Principles Investigation of Mg3NI3 Inorganic Perovskite for Photovoltaic Applications

Published: October 18, 2025
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Abstract

Due to the special optical, electronic, and structural characteristics, inorganic perovskites are widely studied for solar applications. This computational study, performed on the basis of DFT, investigates the optical characteristics of Mg3NI3. It has been found to be thermally stable. It displays direct bandgaps of 0.239 eV. Mg3NI3 exhibits better optical characteristics in the visible light spectrum. This work will greatly assist the preparation and fine-tuning of Mg3NI3 for use in solar cells and optoelectronic devices.

Published in Abstract Book of the National Conference on Advances in Basic Science & Technology
Page(s) 70-70
Creative Commons

This is an Open Access abstract, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2025. Published by Science Publishing Group

Keywords

DFT, Inorganic Perovskite, Bandgap, Solar Cell, Thermal Stability