Benedetta Bonferroni et al 2008 Nanotechnology 19 285201 doi:10.1088/0957-4484/19/28/285201
Benedetta Bonferroni1,2, Andrea Ferretti1,2, Arrigo Calzolari2, Alice Ruini1,2, Marilia J Caldas3 and Elisa Molinari1,2
Show affiliationsWe 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.
73.20.At Surface states, band structure, electron density of states
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
73.40.Qv Metal-insulator-semiconductor structures (including semiconductor-to-insulator)
Issue 28 (16 July 2008)
Received 25 March 2008, in final form 24 April 2008
Published 2 June 2008
Benedetta Bonferroni et al 2008 Nanotechnology 19 285201
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