title: Oxygen-mediated electron transport through hybrid silicon-organic interfaces.
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.
authors.affiliation: Dipartimento di Fisica, Università di Modena e Reggio Emilia, I-41100 Modena, Italy. INFM-CNR-S3 National Center on NanoStructures and BioSystems at Surfaces, I-41100 Modena, Italy.
authors.forename: Benedetta
authors.initials: B
authors.lastname: Bonferroni
authors.forename: Andrea
authors.initials: A
authors.lastname: Ferretti
authors.forename: Arrigo
authors.initials: A
authors.lastname: Calzolari
authors.forename: Alice
authors.initials: A
authors.lastname: Ruini
authors.forename: Marilia J
authors.initials: MJ
authors.lastname: Caldas
authors.forename: Elisa
authors.initials: E
authors.lastname: Molinari