Hybrid photovoltaic materials comprising an inorganic substrate and a thin film of organic polymer are crucial materials in molecular electronics research where the overall efficiency of the heterostructure is governed by the charge transfer process at its interface. Poly3-hexylthiophene (P3HT), an organic conjugated polymer, deposited on a metal substrate is one example of these hybrid heterostructures. Here, using first-principles quantum chemical calculations based on density functional theory, we obtain various stable conformations of P3HT (regular, irregular, stacked, planar, chain) on different metal substrates (Au, Ag, Pt), determine their electronic structures and show how the geometry of the organic polymer and the choice of substrate affect the charge transfer at the interface. We also present the effect of external electric field applied perpendicular to the heterojunction on the level of charge transfer. These results will provide the insight to correlate the experimentally measured non-resonant and resonant responses of the metal / P3HT system with interfacial charge transfer, as well as creating a data library for the electronic properties of various conformations of the P3HT polymer.

Charge transfer in metal/organic semiconductor interfaces from quantum chemical calculations

2019 Fall National Meeting

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