Ab initio quantum transport study of metal-molecule-metal structures

Author

Bai, Ping ; Yang, Shuowang ; Liu, Enfeng ; Li, Erping

Author_Institution

Inst. of High Performance Comput., Singapore, Singapore

Volume

1

fYear

2003

fDate

12-14 Aug. 2003

Firstpage

323

Abstract

We perform first-principles quantum mechanical calculation for investigating electron transport characteristics through single molecules addressed by two metallic electrodes. The calculation is based on density functional theory (DFT) using norm conserving nonlocal pseudopotentials to define the atomic core and nonequilibrium Green´s functions (NEGF´s) to calculate the charge distribution for open metal-molecule-metal structures. An Au-S-B₃N₃H₄-S-Au system is built and investigated. The electron transport characteristics of the borazine ring are analyzed through the transmission spectra and current-voltage (I-V) curve. Calculation results show that the borazine ring has good negative differential resistance (NDR) behavior within large bias range of 1.6 V-3.0 V.

Keywords

Fermi level; Green´s function methods; ab initio calculations; density functional theory; electrical conductivity; gold; molecular electronics; nanotechnology; organic compounds; pseudopotential methods; quantum chemistry; 1.6 to 3.0 V; Au-S-B₃N₃H₄-S-Au system; Green´s functions; ab initio quantum transport study; atomic core; borazine ring; charge distribution; current-voltage curve; density functional theory; electron transport properties; metal-molecule-metal structures; metallic electrodes; negative differential resistance; pseudopotentials; quantum mechanical calculation; transmission spectra; Chemistry; Density functional theory; Electrodes; Electronic equipment testing; Electrons; Green´s function methods; High performance computing; Molecular electronics; Quantum computing; Quantum mechanics;

fLanguage

English

Publisher

ieee

Conference_Titel

Nanotechnology, 2003. IEEE-NANO 2003. 2003 Third IEEE Conference on

Print_ISBN

0-7803-7976-4

Type

conf

DOI

10.1109/NANO.2003.1231783

Filename

1231783