Theory of charge-carrier transport through DNA and other organic crystals

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Charge-transport phenomena in DNA-based systems have attracted strong scientific interest recently due to the promising potential of DNA stacks for organic molecular electronics and computing. The goal of this project is to provide a fundamental contribution to the theoretical understanding and first-principles description of charge-carrier transport through DNA crystals and stacks. In order to gain insight into the microscopic transport processes in various structures of DNA base molecules, we propose a combined model-Hamiltonian and ab-initio approach for the calculation of their charge-carrier mobilities. In particular, the project will focus on the influence of the coupling between the electrons and molecular vibrations (phonons) on the charge transport through self-assembled ¿ -stacked DNA as well as hydrogen-bonded DNA chains of different lengths. Apart from the fundamental insight gained, the project will also yield concrete predictions for possible enhancements of conductance through DNA which, in turn, may be used as guidelines for, e.g., the design of DNA transistors and/or rapid-screening biochips.