First-principles study of charge injection and transport through pentacene multilayers*

Applying a combined density-functional theory and matrix-Green's function approach [1,2], I study the coherent charge transport properties of pentacene nanowires sandwiched between Au(111) electrodes. Junction models based on pentacene trilayers in the ideal $\pi $-stacked and herringbone arrangements with the face-on and edge-on contact configurations at different contact distances are considered. I show that pentacene wires exhibit a robust p-type conductance behavior in agreement with experiments, and analyze the physical origin in terms of charge transfer between molecules and metal electrodes. \\[3pt] [1] Y.-H. Kim, S. S. Jang, Y. H. Jang, W. A. Goddard III, Phys. Rev. Lett. \textbf{94}, 156801 (2005). \\[0pt] [2] Y.-H. Kim, J. Tahir-Kheli, P. A. Schultz, and W. A. Goddard III, Phys. Rev. B \textbf{73}, 235419 (2006).