Self-assembled Multilayer Stacking of Titanyl Phthalocyanines on Graphene Surface
Lalitasri Ravavarapu± and Pabitra Choudhury±
±Department of Chemical Engineering, New Mexico Tech, Socorro, NM
Abstract:
The creation of flexible and mechanically robust electronic materials with high conductivity and desirable aspect ratio is a major challenge. Conventional electronics is based on solid inorganic materials with very high conductivities but with limited mechanical robustness and flexibility. Conversely, soft organic materials, because of their low conductivity range, limiting their practical implementation in electronics. Recently, the developments of hybrid materials, which have very high conductivity, have also been focused on realizing flexible and conductive microelectronics. However, synthesis, assembly and compatibility of hybrid materials on a flexible substrate remain the critical barriers to develop flexible advanced Nano-electronics. In this study we work with the Titanyl Phthalocyanines (TiOPc) which are non-planar molecules and grow in step flowing mode when deposited on flexible and atomically thin layer of graphene substrate. We used combined Density Functional Theory (DFT) and experiments to understand the growth mechanism of multilayer stacking of TiOPcs on graphene surface by calculating energetics, diffusion barriers and electronic structures of mono/bi/multi-layer TiOPc functionalized graphene substrate.
Acknowledgement:
DFT calculation work was also supported from NSF TeraGrid (XSEDE) resources under allocation number [TG-DMR140131]. Use of the Center for Nanoscale Materials was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
See more of this Group/Topical: Computational Molecular Science and Engineering Forum