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Influence of Cu and Na incorporation on the thermodynamic stability and electronic properties of β-In2S3
Journal of Materials Chemistry C ( IF 6.4 ) Pub Date : 2018-05-31 00:00:00 , DOI: 10.1039/c8tc01341a
Elaheh Ghorbani 1, 2, 3, 4, 5 , Karsten Albe 1, 2, 3, 4, 5
Affiliation  

The aim of this study is to understand the effect of Na and Cu incorporation in In2S3, which is representing a Cd-free buffer system for chalcopyrite-type thin film solar cells based on Cu(In,Ga)Se2 (CIGS). The formation energies and charge states of sodium and copper dopants in In2S3 are investigated by means of calculations based on electronic hybrid density functional theory using supercells of 320-atoms. Our results reveal a negative formation enthalpy of sodium in both In-rich and S-rich samples, which indicates the occurrence of side reactions and explains the existence of a chemically modified buffer layer in the presence of a Na-reservoir. Copper, in contrast, can be incorporated in large concentrations in In-rich In2S3 under n-type conditions, acting as an acceptor and thus limiting the n-type conductivity. For lower Fermi energies, however, reactions between Cu and the buffer material lead to the formation of Cu-containing secondary phases in the buffer side which is in qualitative agreement with experimental observations of Bär et al. [Bär et al., Appl. Mater. Interfaces, 2016, 8, 2120]. Sulfur rich samples are found to be more heavily doped under n-type conditions and we expect to have Na- and Cu-containing secondary phases formed under metal-poor growth conditions.

中文翻译:

铜和钠的掺入对β- In2 S 3热力学稳定性和电子性能的影响

这项研究的目的是了解Na和Cu掺入In 2 S 3中的影响,In 2 S 3代表了基于Cu(In,Ga)Se 2(CIGS )的黄铜矿型薄膜太阳能电池的无Cd缓冲体系。)。In 2 S 3中钠和铜掺杂剂的形成能和电荷态通过基于电子混合密度泛函理论的计算,使用320个原子的超晶胞来研究原子。我们的结果揭示了富In和富S样品中钠的负形成焓,这表明发生了副反应,并解释了在存在Na储层的情况下化学修饰的缓冲层的存在。相比之下,铜可以在n型条件下以高浓度掺入富In 2 S 3中,作为受体,从而限制了n型电导率。然而,对于较低的费米能,Cu和缓冲材料之间的反应导致在缓冲侧形成含Cu的第二相,这与Bär等人的实验观察在质量上是一致的[Bär等。应用 母校 接口,2016年,8,2120]。发现富硫样品在n型条件下掺杂更重,我们预计在金属贫乏的生长条件下会形成含Na和Cu的次生相。
更新日期:2018-05-31
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