HfXO2 （X = Al/Ga/In）新型光电子材料的结构、电子、磁性和光学响应研究

IF 1.6 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2025-01-16 DOI:10.1140/epjb/s10051-024-00856-4

M. Junaid Iqbal Khan, Asif Rasheed, Asifa Iqbal, Javed Ahmad, Zarfishan Kanwal, Imran Taj, Nauman Usmani, Masood Yousaf, Hamid Ullah

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引用次数: 0

摘要

目前的研究列举了使用Wien2k码对Al/Ga/ in掺杂的HfO2进行密度泛函理论（DFT）研究。自旋极化计算说明了HfO2的非磁性行为，而在Al， Ga和in掺杂的HfO2中发现了磁性的证据。Al@HfO2材料磁矩较大，为3.13 \({\mu }_{\text{B}}\)，而In@HfO2材料磁矩最小，为2.58 \({\mu }_{\text{B}}\)。在费米能级附近观察到Al 3p-， Ga 3d-和In 4d态的突出作用，有助于改善所提出材料的电子性能。所选材料的带隙减小，表明材料具有良好的导电性。与纯HfO2相比，Al@HfO2和Ga@HfO2材料的吸收光谱表现为蓝移，而In@HfO2材料的吸收光谱表现为红移。这些材料在未来的太阳能、光电子、能量收集和自旋电子器件中可能有应用，因为它们增强了吸收和导电性，同时降低了紫外线区的反射率。图形摘要

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

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.