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Experimental and Theoretical Study of Stable and Metastable Phases in Sputtered CuInS2
Advanced Science ( IF 14.3 ) Pub Date : 2022-06-20 , DOI: 10.1002/advs.202200848 Jes K Larsen 1 , Kostiantyn V Sopiha 1 , Clas Persson 2, 3 , Charlotte Platzer-Björkman 1 , Marika Edoff 1
Advanced Science ( IF 14.3 ) Pub Date : 2022-06-20 , DOI: 10.1002/advs.202200848 Jes K Larsen 1 , Kostiantyn V Sopiha 1 , Clas Persson 2, 3 , Charlotte Platzer-Björkman 1 , Marika Edoff 1
Affiliation
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The chalcopyrite Cu(In,Ga)S2 has gained renewed interest in recent years due to the potential application in tandem solar cells. In this contribution, a combined theoretical and experimental approach is applied to investigate stable and metastable phases forming in CuInS2 (CIS) thin films. Ab initio calculations are performed to obtain formation energies, X-ray diffraction (XRD) patterns, and Raman spectra of CIS polytypes and related compounds. Multiple CIS structures with zinc-blende and wurtzite-derived lattices are identified and their XRD/Raman patterns are shown to contain overlapping features, which could lead to misidentification. Thin films with compositions from Cu-rich to Cu-poor are synthesized via a two-step approach based on sputtering from binary targets followed by high-temperature sulfurization. It is discovered that several CIS polymorphs are formed when growing the material with this approach. In the Cu-poor material, wurtzite CIS is observed for the first time in sputtered thin films along with chalcopyrite CIS and CuAu-ordered CIS. Once the wurtzite CIS phase has formed, it is difficult to convert into the stable chalcopyrite polymorph. CuIn5S8 and NaInS2 accommodating In-excess are found alongside the CIS polymorphs. It is argued that the metastable polymorphs are stabilized by off-stoichiometry of the precursors, hence tight composition control is required.
中文翻译：
溅射 CuInS2 稳定相和亚稳相的实验和理论研究
近年来，黄铜矿Cu(In,Ga)S 2由于在串联太阳能电池中的潜在应用而重新引起人们的兴趣。在这篇文章中，应用理论和实验相结合的方法来研究 CuInS 2 (CIS) 薄膜中稳定和亚稳定相的形成。进行从头计算以获得 CIS 多型体和相关化合物的形成能、X 射线衍射 (XRD) 图案和拉曼光谱。鉴定出具有闪锌矿和纤锌矿衍生晶格的多个 CIS 结构，并且它们的 XRD/拉曼图案显示包含重叠特征，这可能导致错误识别。成分从富铜到贫铜的薄膜是通过基于二元靶溅射和高温硫化的两步法合成的。研究发现，用这种方法生长材料时会形成多种 CIS 多晶型物。在贫铜材料中，首次在溅射薄膜中观察到纤锌矿 CIS 以及黄铜矿 CIS 和 CuAu 有序 CIS。一旦形成纤锌矿CIS相，就很难转化为稳定的黄铜矿多晶型物。与 CIS 多晶型物一起发现了容纳过量 In 的 CuIn 5 S 8和 NaInS 2 。有人认为，亚稳态多晶型物是通过前体的非化学计量来稳定的，因此需要严格的成分控制。
更新日期：2022-06-20
中文翻译：
溅射 CuInS2 稳定相和亚稳相的实验和理论研究
近年来，黄铜矿Cu(In,Ga)S 2由于在串联太阳能电池中的潜在应用而重新引起人们的兴趣。在这篇文章中，应用理论和实验相结合的方法来研究 CuInS 2 (CIS) 薄膜中稳定和亚稳定相的形成。进行从头计算以获得 CIS 多型体和相关化合物的形成能、X 射线衍射 (XRD) 图案和拉曼光谱。鉴定出具有闪锌矿和纤锌矿衍生晶格的多个 CIS 结构，并且它们的 XRD/拉曼图案显示包含重叠特征，这可能导致错误识别。成分从富铜到贫铜的薄膜是通过基于二元靶溅射和高温硫化的两步法合成的。研究发现，用这种方法生长材料时会形成多种 CIS 多晶型物。在贫铜材料中，首次在溅射薄膜中观察到纤锌矿 CIS 以及黄铜矿 CIS 和 CuAu 有序 CIS。一旦形成纤锌矿CIS相，就很难转化为稳定的黄铜矿多晶型物。与 CIS 多晶型物一起发现了容纳过量 In 的 CuIn 5 S 8和 NaInS 2 。有人认为，亚稳态多晶型物是通过前体的非化学计量来稳定的，因此需要严格的成分控制。
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