报告题目: Defect control and ab initio thermodynamics for synthesising chalcogenide perovskite
报告人：李珍珠 英国帝国理工学院 Research Fellow
报告时间：2023年6月20日（周二）下午1:00
报告地点：yl7703永利官网东校区能源楼102会议室
报告人简介：
李珍珠：女，博士毕业于北京大学，现在是英国帝国理工学院“AI in Science”项目的研究学者，获得Eric and Wendy Schmidt博士后研究奖学金，主要研究方向包括光伏材料的缺陷、生长和光电声相互作用研究。目前，在高水平期刊上共发表了31篇论文（10篇一作/共一/通讯），包括Chemical Science, Advanced Functional Materials, Energy Storage Materials, Nano Letters, and Nano Research等，在GitHub上开发和发表了2个用于材料学研究的代码库。
报告摘要：As one of the emerging photovoltaic materials, chalcogenide perovskite (BaZrS3) shows great potential due to its stability, non-toxicity, suitable bandgap and high photoabsorption1. However, the high synthesis temperature makes it incompatible with current prevalent solar cell integration procedure, puttinga barrier towards its application in solar devices. Although its synthesis temperature was lowered from 1000 ℃ to 500℃ by reactant design from solid binaries to evaporable precursors 2, 3, theoretical investigation is still lacking for instructing the design of low-temperature reaction pathway. Here, the ab initio thermodynamic model4 is adopted to study the stability of BaZrS3 along different reaction pathways under changing pressure and temperature, to get insights for choosing precursors without consideration of kinetics. At last, the S vacancy defect concentrations in different synthesis routes will also be discussed.
References
1 Abhishek Swarnkar, et al., Chem. Mater. 2019, 31, 565−575.
2 Corrado Comparotto, et al., ACS Appl. Energy Mater. 2022, 5, 6335−6343.
3 Yarong Wang, et al., J. Alloys Compound. 2001, 327, 104−112.
4 Adam J. Jackson, et al., J. Mater. Chem. A. 2014, 2, 7829.