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

利用太阳的力量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是一种非常有前途的结构，可以解决传统体相异质结太阳能电池的不足。令人惊讶的是，我们仍然对适合于单结的材料中的光致电荷分离的基本机制知之甚少，这阻碍了其效率的提高。在这个项目中，将开发一种颠覆性的计算方法，有可能为对这个问题进行开创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，以开发一种包含核量子效应的有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。这一计算机程序将使(Ii)对有机半导体中的光致电荷分离和复合有新的基本见解(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(光谱学和设备)。学生将在EPSRC的高性能计算设施Archer2上接受编程和模拟运行方面的培训，有效地展示研究成果和科学写作。

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.