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

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 \({\mu }_{\text{B}}\), while the least value (2.58 \({\mu }_{\text{B}}\)) 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