E2.1 - Electronic properties of adsorbate arrays of pi-conjugated molecules on hexagonal boron nitride
Principle Investigator: Prof. Thomas Bredow
The project aims at understanding ordering effects on the electronic structure and optical spectra of adsorbed pi-conjugated molecules. The Density of States and absorption spectra will be calculated with advanced solid-state quantum-chemical methods, which will then be compared to experimental spectra obtained in project C1 and C3. The molecules from Focus Area A will be adsorbed on thin hBN layers supported on copper, ITO or SiO2, on blueP, graphite and on Graphene Nanoribbons. Various adsorption modes (e.g. edge-on, face-on orientation) will be considered, in particular sub-monolayers and monolayers with different degrees of order. Adsorbate structures will be optimized at DFT-D3 and semi-empirical level developed in project E1, and the impact of point defects on the spectra will be investigated by appropriate modification of the adsorption models. The nucleation process will be investigated with molecular dynamics and compared to experimental results of project B3. The number of hBN layers will be varied to analyze the decoupling of molecular and (metal) support electronic states, in line with previous theoretical studies on graphene.
References
[1] M. Hochheim, T. Bredow, Phys. Rev. B 97, 235447 (2018).
[2] A. Paulheim, C. Marquardt, M. Sokolowski, M. Hochheim, T. Bredow, H. Aldahhak, E. Rauls, W.G. Schmidt, Phys. Chem. Chem. Phys. 18, 32891 (2016).
[3] M. Hochheim, A. Paulheim, M. Sokolowski, T. Bredow, J. Phys. Chem. C 120, 24240 (2016).
[4] M. Hochheim, T. Bredow, J. Comput. Chem. 36, 1805 (2015).