Electronic structure of energy materials

能源材料的电子结构

• 批准号: 2880962
• 金额: --
• 依托单位: Durham University
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2023
• 资助国家: 英国
• 起止时间: 2023 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2880962
• 关键词: Electronic; structure; energy; materials

Electronic structure of materials is fundamental to renewable energy. For example, the band gap and alignment of valence/conduction bands govern photovoltaic performance. There are only a handful of experimental techniques that measure electronic structure, such as scanning tunnelling spectroscopy, angle resolved photoemission spectroscopy and electron-positron annihilation. These have several drawbacks, such as the need for high quality single crystal samples, radioactive sources and limited spatial resolution. Developing new energy materials requires versatile characterisation methods that are applicable in both thin-film and polycrystalline material. My group has recently developed electron Compton scattering in the TEM (Talmantaite et al, J Microscopy 2019, Mendis and Talmantaite, Microsc. Microanal, in press). This measures the momentum density distribution of electronic states. We have successfully used Compton scattering to analyse band gap transitions in 2D materials and metal-insulator phase changes. This project will exploit Compton scattering and the superior TEM spatial resolution to analyse some fundamental electronic structure problems in energy materials, such as band gap grading and electronic structure of interfaces and grain boundaries in PV, as well as quantum wells in LEDs. This is a unique opportunity for a student to pioneer a new set of analytical techniques that has widespread use. The student will gain skills in advanced electron microscopy and DFT simulations, and be exposed to several different energy materials and devices (PV, LED) provided by external collaborators (Liverpool and Cambridge). Due to the versatility of the method there is also scope to work on other ReNU projects, e.g. battery materials.

材料的电子结构是可再生能源的基础。例如，带隙和价/导带的排列控制着光伏的性能。测量电子结构的实验技术屈指可数，如扫描隧道光谱、角度分辨光电子能谱和电子-正电子湮没。这些都有几个缺点，例如需要高质量的单晶样品、放射源和有限的空间分辨率。开发新能源材料需要多样化的表征方法，这种方法既适用于薄膜材料，也适用于多晶材料。我的团队最近在透射电子显微镜中开发了电子康普顿散射(Talmantaite等人，J Microscope 2019，Mendis和Talmantaite，Microsc。小肛门，在印刷中)。这测量了电子态的动量密度分布。我们已经成功地利用康普顿散射分析了二维材料的带隙跃迁和金属-绝缘体的相变。该项目将利用康普顿散射和优越的电子显微镜空间分辨率来分析能量材料中的一些基本电子结构问题，如光伏中的带隙分级和界面和晶界的电子结构，以及LED中的量子阱。对于学生来说，这是一个独一无二的机会，可以开创一套广泛使用的新的分析技术。学生将获得高级电子显微镜和DFT模拟方面的技能，并接触到外部合作者(利物浦和剑桥)提供的几种不同的能源材料和设备(光伏、LED)。由于该方法的多功能性，还可以在其他RENU项目上开展工作，例如电池材料。