Relation between structure and elastic charge transfer at hybrid organic-semiconductor interfaces

Moritz Müller^a^,^b, Daniel Sánchez-Portal^b^,^c, He Lin^d, Gian Paolo Brivio^d, Annabella Selloni^e, Guido Fratesi^f

^aCIC nanoGUNE, ES, Tolosa Hiribidea, 76, Donostia, Spain

^bCentro de Física de Materiales, Paseo Manuel de Lardizabal, 5, San Sebastián, 20018, Spain

^cDonostia International Physics Center, Paseo Manuel de Lardizabal, 4, San Sebastián, 20018, Spain

^dMaterials Science Department, University of Milano-Bicocca, Piazza dell'Ateneo Nuovo, 1, Milan, 20126, Italy

^eDepartment of Chemistry, Princeton University, Princeton, New Jersey, 08544

^fPhysics Department, University of Milan, Via Celoria, 16, Milan, 20133, Italy

Materials for Sustainable Development Conference (MATSUS)
Proceedings of September Meeting 2016 (NFM16)

Berlin, Germany, 2016 September 5th - 13th

Organizers: Marin Alexe, Enrique Cánovas, Celso de Mello Donega, Ivan Infante, Thomas Kirchartz, Maksym Kovalenko, Federico Rosei, Lukas Schmidt-Mende, Laurens Siebbeles, Peter Strasser, Teodor K Todorov, Roel van de Krol and Ulrike Woggon

Poster, Moritz Müller, 429
Publication date: 14th June 2016

Finite temperatures significantly affect the physical appearance of charge transfer processes at interfaces in photovoltaic systems by inducing structural fluctuations. We approach the description of such charge transfer from organic dyes to semiconductor substrates taking into account the atomic motions of adsorbates and substrates by sampling molecular dynamics trajectories. On the basis of semi-local density functional theory we compute elastic lifetimes of localized states on isonicotinic acid attached to rutile(110) for several snapshots of a Car-Parinello simulation [1]. By using a Green's function method [2,3] we effectively introduce the coupling to the full semi-infinite substrate. We directly compare our calculations modeling the surface-mounted dye-molecule with core-hole-clock measurements of the physical system [4]. The perturbation introduced by the measurement technique is taken into account by considering a core-excited molecule in the simulation and results in a smaller dependence of the molecular energy-level alignment on the geometry than in the ground state. Our findings reveal a good agreement between the time-average of the calculated lifetimes and experimental values. This sets the starting-point for further investigations of the configurational space sampled by the molecular dynamics trajectory in search for direct links between structural parameters, resonance energies, and elastic charge transfer times.

This project has received funding from the European Union's Seventh Framework Programme under grant agreement no. 607323 [THINFACE]

[1] H. Lin et al., J. Phys. Chem. C 7, 3899 (2016)
[2] D. Sánchez-Portal, Prog. Surf. Sci. 82, 313 (2007)
[3] G. Fratesi et al., J. Phys. Chem. C 118, 8775 (2014)
[4] J. Schnadt et al., J. Chem. Phys. 119, 12462 (2003)

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