点缺陷对二维Ga2O3:N体系磁光性质的影响

Effect of point defects on magneto-optical properties of two-dimensional Ga2O3:N system

  • 摘要: 本研究采用基于密度泛函理论(DFT)的第一性原理计算方法,研究了点缺陷和N掺杂对二维β-Ga2O3体系电子结构、磁性和光学性质的影响。结果表明,掺杂N原子后二维β-Ga2O3体系产生杂质能级,使其产生自旋极化,同时能带间隙减小,体系展现出优异的导电性能。O空位与N掺杂共存时费米能级穿过导带底形成n型半导体,进一步增强了体系的导电性。掺杂体系的光的吸收能力与损耗峰值向更低的能级移动,其峰值随之下降;扩大了光吸收范围,增强了光能的储存能力,提高了透光率,有助于增强材料的导电性,N掺杂二维β-Ga2O3体系具有磁性。本研究为优化二维β-Ga2O3材料的性能和设计新型光电器件和磁光器件提供了理论依据。

     

    Abstract: In this study, the effects of point defects and N doping on the electronic, magnetic, and optical properties of the two-dimensional β-Ga2O3 system were investigated using first-principles calculations based on density functional theory. The results show that after N doping, the two-dimensional β-Ga2O3 system introduces impurity energy levels, leading to spin polarization, a reduction in the band gap, and enhanced electrical conductivity. When oxygen vacancies coexist with N doping, the Fermi level moves into the bottom of the conduction band, forming an n-type semiconductor and further enhancing the system's conductivity. The peaks of both light absorption and energy loss in the doped system shift to lower energy levels and decrease in intensity. This broadens the light absorption range, enhances light energy storage, improves transmittance, and contributes to the material’s electrical conductivity. The N-doped two-dimensional β-Ga2O3 system exhibits magnetism. This study provides a theoretical basis for optimizing the properties of two-dimensional β-Ga2O3 materials and for designing novel optoelectronic and magneto-optical devices.

     

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