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首页> 外文期刊>Communications in Theoretical Physics >First-Principles GGA plus U Study of Intermediate-Band Characters from Zn1-xMxO (M=3d Transition-Metal) Alloys Suitable for High Efficiency Solar Cell
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First-Principles GGA plus U Study of Intermediate-Band Characters from Zn1-xMxO (M=3d Transition-Metal) Alloys Suitable for High Efficiency Solar Cell

机译：适用于高效太阳能电池的Zn1-xMxO（M = 3d过渡金属）合金的中频特性的第一性原理GGA + U研究

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摘要

The electronic structure characters are calculated for the Zn1-xMxO alloys with some Zn atoms in ZnO substituted by 3d transition-metal atoms (M), in order to find out which of these alloys could provide an intermediate band material used for fabricating high efficiency solar cell. Especially, among of these alloys, the electronic structure character and optical performance of Zn1-xCrxO alloys clearly show an intermediate band filled partially and isolated from the VB and the CB in energy band structure of ZnO host, and the intermediate band characters can be preserved with increasing Cr concentrations no more than 8.33% in Zn1-xCrxO alloys, at the same time, the ratio 0.52 of E-g(FC) to E-g(VF) in Zn1-xCrxO, (x = 4.16%) alloy is closest to the optimal ratio of 0.57. Besides, compared to the ZnO, the optical absorption does indicate a great improved absorption below the calculated band gap of the ZnO and an enhancement of the optical absorption in the whole solar spectral energy range.
机译：计算了Zn1-xMxO合金的电子结构特征，其中ZnO中的一些Zn原子被3d过渡金属原子（M）取代，以便找出这些合金中的哪一种可以提供用于制造高效太阳能的中间带材料细胞。尤其是在这些合金中，Zn1-xCrxO合金的电子结构特征和光学性能清楚地表明，ZnO主体的能带结构中部分地填充了VB和CB并与之隔离的中间带，并且可以保留该中间带的特性。在Zn1-xCrxO合金中Cr浓度增加不超过8.33％的同时，Zn1-xCrxO（x = 4.16％）合金中Eg（FC）与Eg（VF）的比值0.52最接近最佳值比为0.57。此外，与ZnO相比，光吸收确实表明在所计算的ZnO带隙以下，吸收率大大提高，并且在整个太阳光谱能量范围内，光吸收也有所增强。

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