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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

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

    CSTR: 32037.14.aps.70.20201287
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    • h-LuFeO 3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-LuFeO 3基铁电光伏电池效率的提高. 为改善 h-LuFeO 3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-LuFeO 3不同位置的掺杂形成能, 得到最稳定的掺杂位置, 比较了 h-Lu 1–xIn xFeO 3( 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-LuFeO 3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-LuFeO 3的光吸收性能. 此工作证明了In掺杂是改善 h-LuFeO 3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-LuFeO 3is 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-LuFeO 3makes the recombination rate of photogenerated electrons and holes large, which is not conducive to the improvement of the efficiency of h-LuFeO 3-based ferroelectric photovoltaic cells. In order to improve the ferroelectricity and optical absorption properties of h-LuFeO 3, the first principles method is used to calculate the doping formation energy values of In atom at different positions of h-LuFeO 3, and the most stable doping position is determined. The comparisons of band gap, optical absorption performance and polarization intensity among h-Lu 1- xIn xFeO 3( x= 0, 0.167, 0.333, 0.667) are made. With the increase of In doping, the cells of h-Lu 1– xIn xFeO 3stretch along the c-axis. The ratio of the lattice constant c/ aincreases 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-LuFeO 3, h-Lu 0.833In 0.167FeO 3, h-Lu 0.667In 0.333FeO 3and h-Lu 0.333In 0.667FeO 3along 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/ aratio of h-Lu 1– xIn xFeO 3increases, which can improve the ferroelectric polarization strength of the material. By analyzing the density of states of h-LuFeO 3and h-Lu 0.333In 0.667FeO 3, we can see that In doping enhances the Fe-O orbital hybridization in h-Lu 0.333In 0.667FeO 3, and makes the optical absorption coefficient of h-Lu 0.333In 0.667FeO 3in the solar light range larger. In summary, In doped h-LuFeO 3is 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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