Development of next-generation quantum dynamical simulation methods with applications to charge and exciton transport in nanoscale molecular materials

开发下一代量子动力学模拟方法，应用于纳米级分子材料中的电荷和激子传输

• 批准号: 2729533
• 金额: --
• 依托单位: University College London
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2729533
• 关键词: Development; next; generation; quantum; dynamical

Harnessing the power of the sun is one of the greatest challenges of our generation. Mono-junction solar cells made of a single layer of organic semiconductor have recently emerged as a highly promising architecture that could address deficiencies of traditional bulk hetero-junction solar cells. Surprisingly, we still know very little about the fundamental mechanisms of photo-induced charge separation in materials suitable for mono-junctions, which impedes their efficiency improvements. In this project a disruptive computational approach will be developed that has the potential to open the door for ground-breaking new mechanistic insight into this problem. Specific aims of the project include (i) writing of computer code for the development of an efficient atomistic non-adiabatic molecular dynamics method incorporating nuclear quantum effects, termed excitonic state-based surface hopping. This computer programme will enable (ii) new fundamental insight into photo-induced charge separation and recombination in organic semiconductors(iii) establishment of design rules for the development of next-generation organic semiconductors for use in homo-junctions. Applications will be carried out with experimental collaborators in the UK (spectroscopy and devices). The student will be trained in programming and the running of simulations on EPSRC's High Performance Computing Facility Archer2, effective presentation of research results and scientific writing.

利用太阳能是我们这一代人面临的最大挑战之一。由单层有机半导体制成的单结太阳能电池最近已成为一种非常有前途的结构，可以解决传统体异质结太阳能电池的缺陷。令人惊讶的是，我们对适合单结的材料中光致电荷分离的基本机制仍然知之甚少，这阻碍了它们的效率提高。在该项目中，将开发一种颠覆性的计算方法，该方法有可能为对该问题的突破性新机制洞察打开大门。该项目的具体目标包括（i）编写计算机代码，以开发一种结合核量子效应的高效原子非绝热分子动力学方法，称为基于激子态的表面跳跃。该计算机程序将实现（ii）对有机半导体中光致电荷分离和重组的新基本见解（iii）建立用于开发用于同质结的下一代有机半导体的设计规则。应用程序将与英国的实验合作者（光谱学和设备）一起进行。学生将接受 EPSRC 高性能计算设备 Archer2 上的编程和运行模拟、有效展示研究成果和科学写作方面的培训。