Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping
Research Update: Stable single-phase Zn-rich Cu2ZnSnSe4 through In doping
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DOI：
10.1063/1.4953435
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发表时间：
2016-07
期刊：
影响因子：
6.1
通讯作者：
S. Hartnauer;S. Körbel;M. Marques;S. Botti;P. Pistor;R. Scheer
中科院分区：
文献类型：
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作者：
S. Hartnauer;S. Körbel;M. Marques;S. Botti;P. Pistor;R. Scheer
对Cu_2ZnSnSe_4-CuInSe_2-ZnSe（CZTISe）系统的合金化进行了实验和理论研究。我们的目标是区分单相和多相区域内的Cu2ZnSnSe4 - 2CuInSe2 - 4ZnSe伪三元相图。CZTISe薄膜的制备通过共蒸发的化学元素，并在生长过程中使用原位角色散X射线衍射实时研究。重点主要是薄膜沿着的Cu2ZnSnSe4 - 2CuInSe2等值线与小的ZnSe添加，以及薄膜沿着的Cu2ZnSnSe4 - 4ZnSe等值线与小的CuInSe2添加。对于这两种情况下，从头计算与密度泛函理论进行估计的合金相对于形成的第二相的稳定性。在实验和计算中，我们发现了一个令人惊讶的大单相区在Cu2ZnSnSe4角的伪三元相图稍微偏离Cu2ZnSnSe4 - 4ZnSe等值线。这可能有助于避免在富锌条件下形成第二相。
Alloying in the system Cu2ZnSnSe4–CuInSe2–ZnSe (CZTISe) is investigated experimentally and theoretically. The goal is to distinguish single-phase and multi-phase regions within the Cu2ZnSnSe4-2CuInSe2-4ZnSe pseudo-ternary phase diagram. CZTISe thin films are prepared by co-evaporation of the chemical elements and are investigated in real-time during growth using in situ angle dispersive X-ray diffraction. The focus is mainly on thin films along the Cu2ZnSnSe4–2CuInSe2 isopleth with small ZnSe addition as well as on films along the Cu2ZnSnSe4-4ZnSe isopleth with small CuInSe2 addition. For both cases, ab initio calculations with density-functional theory are performed to estimate the stability of the alloy with respect to the formation of secondary phases. Both in experiment and calculation, we find a surprisingly large single-phase region in the Cu2ZnSnSe4 corner of the pseudo-ternary phase diagram slightly off the Cu2ZnSnSe4-4ZnSe isopleth. This may help avoiding secondary phase formation under Zn-rich c...