Title :
First-principles study of charge transport across alkene thiolate self-assembled monolayers
Author :
Kim, Yong-Hoon ; Goddard, William A., III
Author_Institution :
Dept. of Mater. Sci., Seoul Univ., Seoul
Abstract :
Carrying out first-principles density-functional and matrix-Green´s function calculations, we study the electron tunneling through self-assembled monolayers (SAMs) of conjugated n-alkene chains (n = 8, 12, 16, and 30) bridged to Au(lll) electrodes via monothiolate and dithiolate contacts. In contrast to the semiconducting behavior of bulk polyacetylenes, we do not find any current decay up to 30-alkene chain length. Comparing tiholate and dithiolate cases, we observe only a small difference in their resistance (ratio of 2.8), or minor dependence of charge transport characteristics on the contacts. We thus predict that ideal nanoscale alkene chains can be a good wire component for molecular electronics.
Keywords :
ab initio calculations; molecular electronics; monolayers; organic compounds; self-assembly; tunnelling; alkene thiolate; charge transport; dithiolate contact; electron tunneling; first-principles density-function; first-principles study; matrix-Green function calculation; molecular electronics; monothiolate contact; nanoscale alkene chain; self-assembled monolayer; wire component; Contact resistance; Electrodes; Electrons; Gold; Green´s function methods; Materials science and technology; Molecular electronics; Orbital calculations; Self-assembly; Tunneling; alkene thiolate; molecular electronics; self-assembled monolayers;
Conference_Titel :
Nanotechnology Materials and Devices Conference, 2006. NMDC 2006. IEEE
Conference_Location :
Gyeongju
Print_ISBN :
978-1-4244-0540-4
Electronic_ISBN :
978-1-4244-0541-1
DOI :
10.1109/NMDC.2006.4388727
