Aran Garcia-Lekue: Multi-color molecular LEGO bricks: tweaking the properties of graphene nanostructures

1 Donostia International Physics Center (DIPC), 20018 Donostia-San Sebastián, Spain 2 Ikerbasque, Basque Foundation for Science, 48013 Bilbao, Spain On-surface LEGO-like synthesis of graphene-based nanostructures unites the sturdiness of covalently bonded networks with the easy tunability of molecular materials. In particular, the use of chemically modified molecular precursors (“multi-color LEGO bricks”) may serve as a valuable tool to enhance the optical, electronic and magnetic functionalities of graphene nanoribbons. However, before chemically doped GNRs can be used in practical applications, an atomic level understanding and control of their properties depending on the nature, location and periodicity of the dopants is required. Using density functional theory (DFT), and in close collaboration with our experimental colleagues, a detailed electronic characterization of chemically doped GNRs has been carried out. We have studied the properties of GNRs of various shapes (armchair, chiral, chevron) doped with different chemical groups, e.g. boron dimers, fluorine atoms or amino groups, located either in the central backbone or at the edge of the ribbon. Our findings are compared with scanning tunneling microscopy/spectroscopy (STM/STS) and angle-resolved photoemission (ARPES) data. Depending on the doping mechanism, various effects are observed and interpreted, such as electron confinement, enhanced substrate-GNR interaction, energy gap modification, or semiconductor-to-metal transition. [1-3] [1] E. Carbonell-Sanromà et al., Nano Letters 17, 50 (2017) [2] E. Carbonell-Sanromà et al., J. Phys. Chem. C 122, 16092 (2018) [3] M. Panighel et al., (in preparation); Li et al. (in preparation) Aran Garcia-Lekue is an Ikerbasque Researcher at Donostia International Physics Center (DIPC) in San Sebastian (Spain). She received his PhD degree in Physics from the University of the Basque Country UPV/EHU (Spain). After finishing her Ph.D, she held postdoctoral positions at the Surface Science Research Center (SSRC) of the University of Liverpool (UK) and at the Berkeley National Laboratory (US). She joined DIPC as a Gipuzkoa Research Fellow Gipuzkoa in 2007, and became an Ikerbasque Researcher in 2012. Her research line is focused on the simulation of electron transport at the nanoscale, and on the theoretical investigation of electron processes at nanostructured surfaces. In the last years, she has been very active in the study of electronic and transport properties of graphene-based materials.