https://doi.org/10.1140/epjb/s10051-024-00856-4
Regular Article - Mesoscopic and Nanoscale Systems
Investigations on structural, electronic, magnetic, and optical response of HfXO2 (X = Al/Ga/In) novel materials for optoelectronic applications
1
Laboratory of Theoretical and Experimental Physics, Institute of Physics (IoP), Bahauddin Zakariya University, 60800, Multan, Pakistan
2
Department of Physics, Division of Science and Technology, University of Education, 54770, Lahore, Pakistan
3
Department of Physics, Riphah International University, Lahore Campus, Lahore, Pakistan
a
drjunaid.iqbalkhan@bzu.edu.pk
Received:
12
August
2024
Accepted:
17
December
2024
Published online:
16
January
2025
Current research enumerates a density functional theory (DFT) study of Al/Ga/In-doped HfO2 using the Wien2k code. Spin-polarized calculations illustrate the non-magnetic behavior of HfO2, whereas evidence of magnetism is found in Al-, Ga-, and In-doped HfO2. Al@HfO2 contains a higher magnetic moment of 3.13 
, while the least value (2.58 ) is noticed for In@HfO2 material. The prominent role of Al 3p-, Ga 3d-, and In 4d-states is observed around the Fermi level and helps in improving the electronic properties of proposed materials. Band gap of selected materials is reduced and shows material’s ability for good conduction. Absorption spectra of Al@HfO2 and Ga@HfO2 materials exhibit blueshift, but In@HfO2 shows redshift when compared with pure HfO2. These materials may have applications in future solar, optoelectronics, energy harvesting, and spintronic devices due to enhanced absorption and conductivity along with decreased reflectivity in the UV region.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
