Investigations on structural, electronic, magnetic, and optical response of HfXO2 (X = Al/Ga/In) novel materials for optoelectronic applications

M. Junaid Iqbal Khan (), Asif Rasheed, Asifa Iqbal, Javed Ahmad, Zarfishan Kanwal, Imran Taj, Nauman Usmani, Masood Yousaf and Hamid Ullah
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M. Junaid Iqbal Khan: Bahauddin Zakariya University
Asif Rasheed: Bahauddin Zakariya University
Asifa Iqbal: Bahauddin Zakariya University
Javed Ahmad: Bahauddin Zakariya University
Zarfishan Kanwal: Bahauddin Zakariya University
Imran Taj: Bahauddin Zakariya University
Nauman Usmani: Bahauddin Zakariya University
Masood Yousaf: University of Education
Hamid Ullah: Riphah International University

The European Physical Journal B: Condensed Matter and Complex Systems, 2025, vol. 98, issue 1, 1-11

Abstract: Abstract 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 $${\mu }_{\text{B}}$$ μ B , while the least value (2.58 $${\mu }_{\text{B}}$$ μ B ) 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. Graphical abstract

Date: 2025
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DOI: 10.1140/epjb/s10051-024-00856-4

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