Dresden 2014 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 60: Organic Semiconductors: Material Properties (original: HL, joined by CPP,DS)

CPP 60.3: Talk

Friday, April 4, 2014, 10:45–11:00, POT 051

Ab-initio investigation of Charge and Spin transport properties of Organic Semiconductors. — •Sandip Bhattacharya and Stefano Sanvito — School of Physics and CRANN, Trinity College Dublin, Ireland

In this talk I will describe in detail our procedure to explore the spin and charge transport properties of organic single-crystal semiconductors from first principles. Our technique involves representing the organic semiconductor with a tight-binding model, including coupling of the charge carrier to phonons and spin relaxation due to hyperfine and spin-orbit coupling interaction. The ab-initio Hamiltonian parameters are extracted from DFT and the maximally localized Wannier functions scheme. We evolve the classical fields in the Hamiltonian via Monte Carlo simulations, and then compute the mobility from Kubo formula and the spin-diffusion length from a Landauer-Buettiker approach. We shall demonstrate calculated charge carrier mobilities very close to those measured in single-crystal rubrene-based organic field effect transistors and spin-diffusion length quite close to that estimated in experiments on rubrene-based spin valves. In the second part of my talk, I shall discuss the use of a similar procedure to predict the ab-initio spin and charge transport characteristics of Triarylamine-based organic nanowires, recently synthesized. We obtain quite superior estimates for hole mobilities as well as spin-diffusion lengths in such organic nanowires, corroborating the experimental find of exceptional conductance through nanodevices made out of such nanowires.