|Jan. 24, 2018, 13:30 - 15:00|
|KIT, Campus Nord|
Institute of Nanotechnology
Bldg. 640 Seminar room 0-167
Talk given by
Dr. Velimir Meded Institute of Nanotechnology
Karlsruhe Institute of Technology
Electronic structure calculations have long contributed to the understanding of the function of nano-structured materials and have increasingly reached predictive accuracy in the development of such materials, as exemplified by the materials genome project.
Here I will present recent work on two-dimensional perovskites. Perovskites are intensely investigated for energy conversion applications. In close collaboration with experimental groups at INT I have investigated two closely related 2D layered hybrid perovskite-like bromoplumbates, with very different emission properties. By means of electronic structure calculations point defects, more specifically extrinsic charge self-trapping at point defect sites, were identified as the source of disparate emission characteristics. The stiffness of the organic (optically inactive) layer appears to play a decisive role and should be taken into consideration when attempting materials design of 2D perovskite-like compound based lightning applications. As an application on molecular building blocks I will discuss effects of intercalation on electronic structure of twisted graphene bilayers will be presented along with a discussion on how the choice of twist angle and intercalant can be utilized for band-gap opening. Small twist angle bilayers in perpendicular magnetic field exhibit permanent current loops throughout the twisted moiré lattice.
Finally, I will give a perspective, how solid-state electronic structure methods can contribute to the design of novel nanoscale materials.
|This event is part of the eventgroup INT Talks|
Prof. (apl.) Dr. Wolfgang Wenzel
Institute of Nanotechnology (INT)
Karlsruhe Institute of Technology (KIT)
Mail:wolfgang wenzel∂kit edu