Electron transport in nano-gold-silicon interfaces

摘要

The electron transport characteristics of gold-silicon interfaces are studied using a combined ab initio approach of the Green's function for electron transfer and quantum density functional theory (DFT) for finite and extended systems. The Kohn-Sham Hamiltonian of an extended cluster or molecule and the density of states (DOS) of bulk Si and Au are used to construct the interface Hamiltonian to obtain the DOS, electron transmission, and current-voltage characteristics of the interface. Diode behavior is observed with electron conduction when the gold side is positively biased with a threshold of 0.8 V. The presence of molecules trapped at the interface and the geometry of the metal atoms strongly affect the conductance, implying difficult or even impossible theory-experiment validations. (c) 2006 Wiley Periodicals, Inc.