Purpose: In spite to the rapid development of organic electronic devices, the detail fundamental study of organic/metal interfaces become recently very important and an attractive one. The objective of the current work is to use efficient simulation techniques based on the density functional method to study the electronic structure properties of two interfaces formed between a metal and a short alkane;(C_nH_(2n+2)) or a short poly-tetra-fluoro-ethylene;(C_nF_(2n+2)) considering several geometrical orientations of the organic molecules on metal surface. The band alignments in these interfaces are strongly related to the performance of organic electronic devices. The question of how does the energy levels of an organic material and a metal align at their interface is not resolved due to a lack of a valid model to deal with such interfaces. In order to precisely predict and tailor the energy level alignment at such interfaces, it is essential to investigate the electronic structure properties of metal-organic interface, which determine to a large extend the stability and performance of organic based electronic devices.
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