The magnetic and optical properties of Fe-doped pentra-ZnO₂ monolayer with different concentrations were studied by first-principles calculations. The results show that the absorption edge of the base material is red shifted obviously and the absorption intensity in the range of visible light is greatly improved by Fe doping. When two Fe atoms substitute two Zn dopants, they tend to form a cluster and ferromagnetic order becomes energetically more favorable. Heisenberg mean field model calculations show that the Curie temperature of the ferromagnetic phase is much higher than room temperature, indicating Fe-doped pentra-ZnO₂ is an excellent room temperature dilute magnetic semiconductor.

通过第一性原理计算研究了不同浓度的掺铁五氧化锌ZnO ₂单层的磁性和光学性质。结果表明，Fe掺杂大大提高了基体材料的吸收边缘红移，并显着提高了可见光范围内的吸收强度。当两个铁原子替代两个锌掺杂剂时，它们趋于形成簇，铁磁序在能量上变得更加有利。海森堡平均场模型计算表明，铁磁相的居里温度远高于室温，这表明掺铁的五氧化锌-ZnO ₂是一种出色的室温稀磁半导体。