First-principles analysis of molecular conduction using quantum chemistry software

被引:204
作者
Damle, P [1 ]
Ghosh, AW [1 ]
Datta, S [1 ]
机构
[1] Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA
基金
美国国家科学基金会;
关键词
molecular electronics; first-principles; DFT; NEGF;
D O I
10.1016/S0301-0104(02)00496-2
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional theory (DFT). Such close coupling to standard quantum chemistry software not only makes the procedure simple to implement but also makes the relation between the I-V characteristics and the chemistry of the molecule more obvious. We use our method to interpolate between two extreme examples of transport through a molecular wire connected to gold(l 11) contacts: band conduction in a metallic (gold) nanowire, and resonant conduction through broadened, quasidiscrete levels of a phenyl dithiol molecule. We obtain several quantities of interest like I-V characteristics, electron density and voltage drop along the molecule. (C) 2002 Published by Elsevier Science B.V.
引用
收藏
页码:171 / 187
页数:17
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