Atomic-scale structure of kesterites

锌黄锡矿的原子尺度结构

• 批准号: 278882382
• 负责人: Professorin Dr. Claudia Sarah Schnohr
• 金额: --
• 依托单位: Felix-Bloch-Institut für Festkörperphysik
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2015
• 资助国家: 德国
• 起止时间: 2014-12-31 至 2020-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/278882382?language=en
• 关键词: Atomic; scale; structure; kesterites

Photovoltaic energy conversion is one of the major routes towards a sustainable energy supply which is one of the big global challenges of the twenty-first century. CdTe and Cu(In,Ga)Se2 thin film solar cells have recently reached record efficiencies of more than 20% closing the gap to silicon based technologies. Apart from reduced material costs, such thin film solar cells can be produced on flexible substrates offering tantalizing new applications in architecture and product design. However, the use of CdTe is hindered by the toxicity of its constituents while the large-scale implementation of Cu(In,Ga)Se2 may be limited by the availability of In. Consequently, strong efforts are being made to find suitable material substitutes. Kesterites, such as Cu2ZnSn(S,Se)4, consist of nontoxic elements that are widely available in the earth crust. The efficiency of kesterite thin film solar cells has continuously increased over recent years up to the current record of 12.6% and it is believed that conversion efficiencies similar to those of CdTe or Cu(In,Ga)Se2 may be achieved in the future. Currently, the performance of kesterite thin film solar cells is limited by the occurrence of secondary phases and structural modifications that are difficult to detect with diffraction techniques and that adversely affect the electronic properties of the material. Furthermore, the local atomic arrangements in mixed semiconductors often show a striking deviation from the long-range crystallographic order. This structural inhomogeneity on the sub-nanometer scale also has a strong impact on the material bandgap and thus on the device performance. Therefore, it is the aim of this project to study compositional, structural and electronic aspects of a comprehensive set of kesterite materials in order to improve the understanding of structure-property-relations in these complex semiconductors and to point out optimized preparation conditions for high-efficiency thin film solar cells. The materials studied include four different compounds and their mixtures, stoichiometric and non-stoichiometric, as powders, thin films or nanoparticles. Using X-ray absorption spectroscopy (XAS), the presence of secondary phases can be determined quantitatively as a function of material composition and growth conditions providing valuable information about optimized preparation routes. XAS also yields atomic-scale structural parameters, such as element-specific bond lengths, which provide original insight into the correlation between long-range and short-range order when compared to results obtained from diffraction techniques. Combining local structural parameters with valence force field simulations and ab initio calculations further yields unique information about the relation between structural and electronic properties. A detailed understanding of these structure-property-relations is indispensable in order to exploit the full potential of this promising group of materials.

光伏能源转换是实现可持续能源供应的主要途径之一，也是二十一世纪全球面临的重大挑战之一。 CdTe 和 Cu(In,Ga)Se2 薄膜太阳能电池最近达到了超过 20% 的创纪录效率，缩小了与硅基技术的差距。除了降低材料成本外，这种薄膜太阳能电池还可以在柔性基板上生产，从而在建筑和产品设计中提供诱人的新应用。然而，CdTe 的使用因其成分的毒性而受到阻碍，而 Cu(In,Ga)Se2 的大规模应用可能会受到 In 的可用性的限制。因此，人们正在努力寻找合适的材料替代品。锌黄矿，例如 Cu2ZnSn(S,Se)4，由地壳中广泛存在的无毒元素组成。近年来，黄锡锌矿薄膜太阳能电池的效率不断提高，目前已达到12.6%的记录，相信未来可能会实现与CdTe或C​​u(In,Ga)Se2类似的转换效率。目前，锌黄锡矿薄膜太阳能电池的性能受到二次相的出现和结构修饰的限制，这些二次相和结构修饰很难用衍射技术检测到，并对材料的电子性能产生不利影响。此外，混合半导体中的局部原子排列通常表现出与长程晶体有序的显着偏差。这种亚纳米尺度的结构不均匀性也对材料带隙以及器件性能产生强烈影响。因此，该项目的目的是研究一整套锌黄锡矿材料的组成、结构和电子方面，以提高对这些复杂半导体结构-性能关系的理解，并指出高效薄膜太阳能电池的优化制备条件。研究的材料包括四种不同的化合物及其混合物，化学计量和非化学计量的，如粉末、薄膜或纳米颗粒。使用 X 射线吸收光谱 (XAS)，可以根据材料成分和生长条件定量确定第二相的存在，从而提供有关优化制备路线的有价值的信息。 XAS 还可以产生原子尺度的结构参数，例如元素特定的键长，与衍射技术获得的结果相比，这些参数可以为长程和短程有序之间的相关性提供原始见解。将局部结构参数与价力场模拟和从头计算相结合，进一步产生有关结构和电子特性之间关系的独特信息。为了充分发挥这组有前途的材料的潜力，对这些结构-性能关系的详细了解是必不可少的。

项目成果

Atomic Scale Structure of (Ag,Cu)2ZnSnSe4 and Cu2Zn(Sn,Ge)Se4 Kesterite Thin Films

• DOI: 10.3389/fenrg.2021.656006
• 发表时间: 2021-04
• 作者: K. Ritter;G. Gurieva;S. Eckner;Cora Preiß;M. Ritzer;C. Hages;E. Welter;R. Agrawal;S. Schorr;C. Schnohr

Discrepancy between integral and local composition in off-stoichiometric Cu2ZnSnSe4 kesterites: A pitfall for classification

非化学计量 Cu2ZnSnSe4 黄锡矿整体成分和局部成分之间的差异：分类的陷阱

• DOI: 10.1063/1.4974819
• 发表时间: 2017
• 期刊: Applied Physics Letters
• 影响因子: 4
• 作者: P. Schöppe;G. Gurieva;S. Giraldo;G. Martínez-Criado;C. Ronning;E. Saucedo;S. Schorr;C. S. Schnohr
• 通讯作者: C. S. Schnohr

Insights into interface and bulk defects in a high efficiency kesterite-based device

• DOI: 10.1039/d0ee02004d
• 发表时间: 2021-01-01
• 期刊: ENERGY & ENVIRONMENTAL SCIENCE
• 影响因子: 32.5
• 作者: Fonoll-Rubio, Robert;Andrade-Arvizu, Jacob;Perez-Rodriguez, Alejandro
• 通讯作者: Perez-Rodriguez, Alejandro

On the Germanium Incorporation in Cu2ZnSnSe4 Kesterite Solar Cells Boosting Their Efficiency

Cu2ZnSnSe4 锌黄锡太阳能电池中掺入锗可提高其效率

• DOI: 10.1021/acsaem.9b01784
• 发表时间: 2020
• 作者: M. Ritzer;S. Schönherr;P. Schöppe;W. Wisniewski;S. Giraldo;G. Gurieva;A. Johannes;C. T. Plass;K. Ritter;G. Martínez-Criado;S. Schorr;E. Saucedo;C. Ronning;C. S. Schnohr
• 通讯作者: C. S. Schnohr

Atomic scale structure and its impact on the band gap energy for Cu2Zn(Sn,Ge)Se4 kesterite alloys

• DOI: 10.1088/2515-7655/ab9d8b
• 发表时间: 2020-07
• 期刊: Journal of Physics: Energy
• 作者: K. Ritter;S. Eckner;Cora Preiß;G. Gurieva;T. Bischoff;E. Welter;S. Botti;S. Schorr;C. Schnohr