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中国物理学会期刊

In掺杂h-LuFeO3光吸收及极化性能的第一性原理计算

CSTR: 32037.14.aps.70.20201287

First principles calculation of optical absorption and polarization properties of In doped h-LuFeO3

CSTR: 32037.14.aps.70.20201287
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  • h-LuFeO3是一种窄带隙铁电半导体材料, 已被证明在铁电光伏领域有较好的应用前景. 然而, 较低的极化强度使光生电子-空穴对复合率大, 限制了h-LuFeO3基铁电光伏电池效率的提高. 为改善h-LuFeO3的极化强度, 提高光吸收性质, 本文利用第一性原理计算方法研究了In原子在h-LuFeO3不同位置的掺杂形成能, 得到最稳定的掺杂位置, 比较了h-Lu1–xInxFeO3 (x = 0, 0.167, 0.333, 0.667)的带隙、光吸收性能及极化强度等性质. 计算结果表明, 随着In掺杂比例的增加, h-LuFeO3的晶格常数c/a比不断增大, 铁电极化强度得到提高. 当In∶Lu = 2∶1时, 材料杂质能级出现, Fe-O轨道杂化得到增强, 提高了h-LuFeO3的光吸收性能. 此工作证明了In掺杂是改善h-LuFeO3极化强度和光吸收系数的有效方法, 对铁电光伏性能的提高提供一种新途径.

     

    The h-LuFeO3 is a kind of narrow band gap hexagonal ferrite material, with a good application prospect in the field of ferroelectric photovoltaic. However, the low polarization intensity of h-LuFeO3 makes the recombination rate of photogenerated electrons and holes large, which is not conducive to the improvement of the efficiency of h-LuFeO3-based ferroelectric photovoltaic cells. In order to improve the ferroelectricity and optical absorption properties of h-LuFeO3, the first principles method is used to calculate the doping formation energy values of In atom at different positions of h-LuFeO3, and the most stable doping position is determined. The comparisons of band gap, optical absorption performance and polarization intensity among h-Lu1-xInxFeO3 (x = 0, 0.167, 0.333, 0.667) are made. With the increase of In doping, the cells of h-Lu1–xInxFeO3 stretch along the c-axis. The ratio of the lattice constant c/a increases from 1.94 at x = 0 to 2.04 at x = 0.667 when all the positions of In replace P1 position. Using the qualitative calculation of Berne effective charge, the results show that the ferroelectric polarization intensity of h-LuFeO3, h-Lu0.833In0.167FeO3, h-Lu0.667In0.333FeO3 and h-Lu0.333In0.667FeO3 along the c-axis are 3.93, 5.91, 7.92, and 11.02 μC·cm–2, respectively. Therefore, with the increase of the number of In atoms replacing Lu atoms, the lattice constant c/a ratio of h-Lu1–xInxFeO3 increases, which can improve the ferroelectric polarization strength of the material. By analyzing the density of states of h-LuFeO3 and h-Lu0.333In0.667FeO3, we can see that In doping enhances the Fe-O orbital hybridization in h-Lu0.333In0.667FeO3, and makes the optical absorption coefficient of h-Lu0.333In0.667FeO3 in the solar light range larger. In summary, In doped h-LuFeO3 is an effective method to improve its polarization intensity and optical absorption coefficient, which is of great significance for improving the performance of ferroelectric photovoltaic.

     

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