高等学校化学学报 ›› 2009, Vol. 30 ›› Issue (11(1)): 33.

• 研究论文 • 上一篇    下一篇

巯基与金电极接触电阻的理论研究

余翠, 赵健伟, 刘洪梅   

  1. 南京大学化学化工学院, 生命分析化学教育部重点实验室, 南京 210008
  • 收稿日期:2009-07-28 出版日期:2009-11-30 发布日期:2009-11-30
  • 通讯作者: 赵健伟, 男, 博士, 教授, 博士生导师, 主要从事电化学和分子电子学研究. E-mail: zhaojw@nju.edu.cn

Theoretical Investigation on the Contact Resistance Between the Thiol Anchoring Group and the Gold Electrodes

YU Cui, ZHAO Jian-Wei*, LIU Hong-Mei   

  1. Key Laboratory of Analytical Chemistry for Life Science, Ministry of Education, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China
  • Received:2009-07-28 Online:2009-11-30 Published:2009-11-30
  • Contact: ZHAO Jian-Wei. E-mail: zhaojw@nju.edu.cn

摘要:

采用密度泛函理论结合非平衡格林函数方法研究了不同链长的金硫原子链的电子输运行为, 硫原子分别连接在金原子簇的Hollow位和Top位, 计算结果表明, 金硫原子链的电导值不仅大于金的原子线; 而且链长增加时, 保持不变. 该理论模拟证实了金-硫具有很强的电子耦合. 当分子利用巯基组装到金电极上时, 界面的接触电阻小, 分子结的电阻主要来自于有机分子本身.

关键词: 金硫原子链; 分子结; 接触电阻; 电子输运

Abstract:

The electronic transportation of a series of gold-sulfur atomic chains with different length was investigated theoretically by using density functional theory combined with nonequilibrium Green′s function method. The result shows that the conductance of gold wires with sulfur linking is larger than that of the pure gold atomic chains. In addition, the conductance keeps almost constant and does not decrease exponentially with the molecular chain length, which is different from the organic molecular wire. The results indicate that the sulfur group is well coupled to the gold electrode. As the molecule is anchored to the gold electrodes via the sulfur group in the junction, the contact resistance between the sulfur and gold electrode is small, and the junction resistance is mainly contributed by the molecule.

Key words: Gold-sulfur atomic chain; Molecular junction; Contact resistance; Electronic transportation

TrendMD: