High-Pressure Behavior of Kesterite-Type Photovoltaic Materials

在本提案中，我们将研究几种kesterite类型材料的高压行为，这些材料可能是下一代光伏电池。我们的研究涉及到基于Cu2ZnSnS4原型的新型kesterite组合物的合成。接下来，我们将把金刚石砧细胞实验与光谱学和基于同步加速器的x射线衍射相结合，作为阐明这些化合物的高压振动、电子和结构行为的手段。实验结果将得到DFT计算的补充。简而言之，对这些材料中压力诱导效应的详细记录和理解有望为在适当的应力条件下通过结构调制优化电子性能以及合成具有不同物理和化学性能的可淬灭高压改性材料提供见解。总而言之，我们相信我们的结果将从基础材料科学的角度来看是有益的，因为我们的主要动机可以概括为：(a)所提出的化合物的高压响应的完整表征和(b)具有不同物理和化学性质的新cu2znsns4基结构的稳定，以及来自太阳能电池社区。因为我们将为“定制”类似硫族化合物的特性提供重要的见解，以提高各自的电子性能，从而提高其光伏性能。

In this proposal we will investigate the high-pressure behavior of several kesterite-type materials, potential next-generation photovoltaics. Our studies involve the synthesis of novel kesterite compositions based on the archetype Cu2ZnSnS4. Next we will combine diamond anvil cell experiments with optical spectroscopy and synchrotron-based x-ray diffraction as a means of elucidating the high-pressure vibrational, electronic, and structural behavior of these compounds. The experimental results will be complemented by DFT calculations.In short, the detailed recording and understanding of the pressure-induced effects in these materials is expected to provide insights for both the optimization of the electronic properties under appropriate stress conditions by structural modulation, as well as the synthesis of quenchable high-pressure modifications with different physical and chemical properties compared to the starting materials. All in all, we believe that our results will be beneficial both from a fundamental material science perspective, since our main motivation can be summarized as (a) the complete characterization of the high-pressure response of the proposed compounds and (b) the stabilization of new Cu2ZnSnS4-based structures with distinct physical and chemical properties, as well as from the solar cell community, since we will provide vital insights for 'tailoring' the properties of similar chalcogenides for enhancing the respective electronic and, hence, their photovoltaic performance.