Chlorine activated stacking fault removal mechanism in thin film CdTe solar cells: the missing piece.
Chlorine activated stacking fault removal mechanism in thin film CdTe solar cells: the missing piece.
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DOI：
10.1038/s41467-021-25063-y
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发表时间：
2021-08-23
影响因子：
16.6
通讯作者：
Goddard P
中科院分区：
文献类型：
--
作者：
Hatton P;Watts MJ;Abbas A;Walls JM;Smith R;Goddard P
沉积态的CdTe太阳能电池的转换效率很差，通常小于5%。CdCl2活化处理将其提高到22%。研究表明，层错（SF）被去除，晶界（GB）被氯修饰。因此，SF去除和器件效率是密切相关的，但这是直接的还是间接的尚未确定。在这里，我们解释了钝化负责效率的提高，但也至关重要地阐明相关的SF去除机制。利用密度泛函理论研究了氯对一个含一个SF和两个GB的模型体系的影响。所提出的SF去除机制在400 ℃的处理温度下是可行的。它的结论是，效率的提高是由于电子效应的GB，而SF的去除是一个副产品的GB与氯的饱和，但是一个关键的信号，有足够的氯存在钝化发生。堆叠故障去除和CdTe太阳能效率的提高已知是相关的，但关系的性质还没有很好地建立。在这里，作者解释了负责这种改进的钝化过程，并阐明了相关的堆垛层错去除机制。
The conversion efficiency of as-deposited, CdTe solar cells is poor and typically less than 5%. A CdCl2 activation treatment increases this to up to 22%. Studies have shown that stacking faults (SFs) are removed and the grain boundaries (GBs) are decorated with chlorine. Thus, SF removal and device efficiency are strongly correlated but whether this is direct or indirect has not been established. Here we explain the passivation responsible for the increase in efficiency but also crucially elucidate the associated SF removal mechanism. The effect of chlorine on a model system containing a SF and two GBs is investigated using density functional theory. The proposed SF removal mechanisms are feasible at the 400 ∘C treatment temperature. It is concluded that the efficiency increase is due to electronic effects in the GBs while SF removal is a by-product of the saturation of the GB with chlorine but is a key signal that sufficient chlorine is present for passivation to occur. Stacking fault removal and improvement in CdTe solar efficiency is known to be correlated, yet the nature of the relationship is not well-established. Here, the authors explain the passivation process responsible for this improvement, and also elucidate the associated stacking fault removal mechanism.
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对薄膜CDTE太阳能电池的氯化物处理深入分析。
影响因子：
16.6
作者：
Major, J. D.;Al Turkestani, M.;Bowen, L.;Brossard, M.;Li, C.;Lagoudakis, P.;Pennycook, S. J.;Phillips, L. J.;Treharne, R. E.;Durose, K.
通讯作者：
Durose, K.
影响因子：
4.4
作者：
Sheppard, Daniel;Terrell, Rye;Henkelman, Graeme
通讯作者：
Henkelman, Graeme
影响因子：
2.7
作者：
Watts, Michael J.;Fiducia, Thomas A. M.;Goddard, Pooja
通讯作者：
Goddard, Pooja
影响因子：
3
作者：
Munshi, Amit H.;Kephart, Jason;Sampath, Walajabad
通讯作者：
Sampath, Walajabad
影响因子：
4.4
作者：
Henkelman, G;Jónsson, H
通讯作者：
Jónsson, H