报告题目：Quantum perspective of novel hybrid materials

报 告 人：Patrick Rinke，School of Science, Aalto University, Finland

报告时间：2016年4月20日16：00

报告地点：理科楼三楼报告厅 C302

报告摘要：Future technologies will require new paradigms in design, functionality, scalability and a reduction in power consumption to meet our global energy challenges. Hybrid inorganic-organic systems (HIOS) offer a promising route because they may combine the best features of two distinct material classes or even achieve entirely new synergies. My group is developing quantum mechanical techniques (e.g. density-functional theory and Green’s function methods) and computer programs to describe such hybrid systems .The atomistic insight helps us to reach a quantum mechanical understanding of hybrid systems and to improve their properties for future devices. In this presentation, I will first address the structure and morphology at C60/TiO2 interfaces. Then, I will address charge carrier dynamics[1]. Last, I will address the question whether charge at organicinorganic interfaces transfers to a molecule as a whole unit (integer charge transfer (ICT)) or resides on several molecules simultaneously (partial charge transfer (PCT))[2].

[1] H. Sezen, H. Shang, F. Bebensee, C. Yang, M. Buchholz, A. Nefedov, S. Heissler, C. Carbogno, M. Scheffler, P. Rinke, and C. W¨oll, Nat. Commun. 6, 6901 (2015)

[2] O. T. Hofmann, P. Rinke, M. Scheffler and G. Heimel, ACS Nano 9, 5391 (2015)