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

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不足。令人惊讶的是，我们对适用于单结材料的光诱导电荷分离的基本机制知之甚少，这阻碍了它们效率的提高。在这个项目中，一种颠覆性的计算方法将被开发出来，它有可能为这个问题的突破性的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，用于开发一种有效的原子非绝热分子动力学方法，该方法结合了核量子效应，称为基于激子状态的表面跳变。该计算机程序将实现（ii）对有机半导体中光诱导电荷分离和重组的新基本见解（iii）为开发用于同质结的下一代有机半导体建立设计规则。应用程序将与英国的实验合作者一起进行（光谱和设备）。学生将接受编程和在EPSRC的高性能计算设备Archer2上运行模拟、有效地展示研究成果和科学写作方面的培训。

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.