GOALI: Structure and Electronic Properties of Grain Boundaries in Earth Abundant Cu2ZnSnSxSe4-x (CZTS) Thin Film Solar Cells

主要研究者：Shenoy，Vivek提案编号：1235870机构：布朗大学标题：GOALI：地球丰富的Cu 2 ZnSnSxSe 4-x（CZTS）薄膜太阳能电池中晶粒边界的结构和电子性质低成本，高产量，可靠的光伏生产方法是必要的，以使太阳能广泛使用。薄膜太阳能电池材料是特别感兴趣的，因为它们可以以成本有效的方式制造。Cu_2ZnSnS_xSe_（4-x）（CZTS）由于采用了Zn和Sn这两种廉价的稀土元素，被认为是薄膜器件中最有前途的吸收层材料之一，其性能受晶体成分中晶界的影响。目前对直拉过渡区晶界的结构和取向分布还没有系统的实验数据和理论模型。 PI将使用多尺度方法，将晶界表征的实验技术与第一原理计算和遗传算法相结合，用于结构测定和动力学蒙特卡罗和分子动力学模拟，用于建模偏析动力学。IBM高分辨率透射电子显微镜（HRTEM）将被用来识别晶界取向，通过比较与TEM图像模拟使用密度泛函计算。电子背散射衍射（EBSD）方法将被用来测量作为取向的函数的晶界分布。扫描透射电子显微镜（STEM）模式下的能谱仪（EDS）可以提供晶界附近的原子组成信息（富/贫Cu）。该项目将为研究生和本科生提供一个在领先的工业实验室开展实验工作并培养高级计算技能的机会。在计算方法方面取得的进展将包括在PI为促进实践模拟经验而创建的课程中。该项目将提供互动软件模块，从这些项目的K-12教师和学生参加布朗？这是高中的暑假。最后，鉴于在开发有效方法以提高基于CZTS的太阳能电池的转换效率方面投入了大量精力和资源，从对晶界的原子水平理解的增加中获得的见解可能会产生经济影响，特别是在半导体和光伏能源行业。

PI: Shenoy, VivekProposal Number: 1235870Institution: Brown UniversityTitle: GOALI: Structure and Electronic Properties of Grain Boundaries in Earth Abundant Cu2ZnSnSxSe4-x (CZTS) Thin Film Solar CellsLow-cost, high-throughput, and reliable photovoltaic production methods are needed in order to make solar energy widely available. Thin-film solar cell materials are of particular interest because they can be fabricated in a cost- effective manner. Cu2ZnSnSxSe4-x (CZTS) is regarded as one of the promising candidates of the absorber layer used in thin film devices because of the use of Zn and Sn, two low-cost and earth-abundant elements.The performance is affected by the grain boundaries in the crystalline components. Currently there is no systematic experimental data or theoretical models on the structure and orientation distribution of grain boundaries in CZTS. The PIs will use a multi-scale approach that combines experimental techniques for the grain boundary characterization with first-principles calculations and genetic algorithms for structure determination and kinetic Monte Carlo and molecular dynamics simulations for modeling segregation kinetics. IBM High Resolution Transmission Electron microscopy (HRTEM) will be used to identify the grain boundary orientation by comparing with the TEM images simulated by using density functional calculations. The Electron BackScatter Diffraction (EBSD) method will be employed to measure the distribution of grain boundary as a function of orientation. Spectroscopy (EDS) in the Scanning Transmission Electron Microscopy (STEM) mode can provide information about the atomic composition near grain boundary (Cu rich/poor).The project will provide an opportunity for graduate and undergraduate students to both carry out experimental work in a leading industrial lab and to develop advanced computational skills. The progress made in the computational methods will be included in the course that the PI has created to promote hands-on simulation experience. The project will provide interactive software modules from these projects to K-12 teachers and students participating in Brown?s summer high school. Finally, given the large effort and resources that are being invested in the development of efficient methods to improve the conversion efficiency of CZTS-based solar cells, insights gained from increased atomic level understanding of grain boundaries could have economic impact, particularly in the semiconductor and photovoltaic energy industry.