Theory Department
Max Planck Institute of Microstructure Physics
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Oetzel, B., Ortmann, F., Matthes, L., Tandetzky, F., Bechstedt, F., Hannewald, K.

Large bandwidths in synthetic one-dimensional stacks of biological molecules
Physical Review B 86, (19),pp 195407/1-4 (2012)
We present ab initio calculations of the electronic and transport properties of one-dimensional π-conjugated stacks of guanine- and melanin-based molecules. The electron and hole bandwidths are found to be very large for these organic materials (up to 2 eV), and the effective masses of the charge carriers are rather small. Since these material parameters basically determine the intermolecular charge-transport properties, we predict highly ordered self-assembled one-dimensional stacks of such biological molecules to be promising candidates for applications in organic electronics.

TH-2012-47