High-Pressure Behavior of Kesterite-Type Photovoltaic Materials

在这个提议中，我们将研究几种气溶胶型材料的高压行为，这些材料是潜在的下一代光致发光材料。我们的研究涉及基于原型Cu2ZnSnS4的新型锌黄锡矿组合物的合成。接下来，我们将结合联合收割机金刚石压砧实验与光谱学和同步加速器为基础的x射线衍射作为一种手段，阐明这些化合物的高压振动，电子和结构行为。实验结果将通过DFT计算得到补充。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通过结构调制在适当应力条件下优化电子性质以及合成与起始材料相比具有不同物理和化学性质的可淬灭高压改性提供见解。总而言之，我们相信我们的结果从基础材料科学的角度来看都是有益的，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的Cu2ZnSnS4基结构的稳定性，以及太阳能电池社区，因为我们将为“定制”类似硫族化物的性质提供重要的见解，以增强各自的电子性能，从而增强它们的光伏性能。

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.