AI Article Synopsis
- The study examines the properties of hybrid organic/silicon interfaces, crucial for molecular electronics, focusing on conjugated molecules connected to hydrogenated silicon via hydroxyl or thiol groups.
- The research uses density functional theory to analyze the electronic structure and employs the Landauer approach to evaluate electron transport across these interfaces.
- It highlights that the bonding between the molecules and substrate significantly affects transport efficiency, suggesting that oxygen-bonded interfaces are particularly favorable for efficient hole transfer.
Article Abstract
We investigate from first principles the electronic and transport properties of hybrid organic/silicon interfaces of relevance to molecular electronics. We focus on conjugated molecules bonded to hydrogenated Si through hydroxyl or thiol groups. The electronic structure of the systems is addressed within density functional theory, and the electron transport across the interface is directly evaluated within the Landauer approach. The microscopic effects of molecule-substrate bonding on the transport efficiency are explicitly analyzed, and the oxygen-bonded interface is identified as a candidate system when preferential hole transfer is needed.
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| http://dx.doi.org/10.1088/0957-4484/19/28/285201 | DOI Listing |
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