NDLI: Electron Conductance of Thiophene Dimers with Different Torsional Angles

Content Provider	IEEE Xplore Digital Library
Author	Ping Bai Erping Li Collier, Peter.A. Wee-Shong Chin Kian-Ping Loh
Copyright Year	2006
Description	Author affiliation: Institute of High Performance Computing, Singapore 117528 (Ping Bai)
Abstract	We study the electron conductance of thiophene dimers though metal-molecule-metal systems using the first principles method, which is based on the density functional theory (DFT) with norm conserving nonlocal pseudopotentials and nonequilibrium Green's function (NEGF) to calculate the charge distribution for open metal-molecule-metal systems. The structure and chemical properties of different thiophene dimers are investigated by changing the inter-ring torsional angles. Three thiophene dimers with typical properties are selected for the further study of their electronic properties. The three selected thiophene dimers together with gold electrodes and the terminal group sulpher are used to construct 3-D atomic metal-molecule-metal open systems, which are used to investigate the electron transport of the thiophene dimers. The current-voltage (I-V) characteristics, density of states (DOS), and the transmission function (TF) of constructed systems are investigated. Results show that the thiophene dimers in planar structures have smaller energy gaps, better electron transmission function, hence better electronic conductance than the thiophene dimers in twist structures does. The thiophene dimer with a perpendicular inter-ring structure has the poorest electron conductance. This implies that the thiophene oligomers can be used as wires, as well as switches by control the inter-ring torsional angles.
Starting Page	173
Ending Page	178
File Size	322050
Page Count	6
File Format	PDF
ISBN	0780393570
DOI	10.1109/NANOEL.2006.1609706
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	2006-01-10
Publisher Place	Singapore
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	torsional angles Gold Computational modeling Chemical technology Energy barrier Electrodes Geometry ab initio calculation Thiophene oligomer Manufacturing processes Molecular electronics quantum transport High performance computing molecular electronic devices Electrons
Content Type	Text
Resource Type	Article

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Electron Transport Investigation of Thiophene Oligomers Based Molecular Wires

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

Molecular conductance from ab initio calculations: self energies and absorbing boundary conditions (2006).

Effects of electrode contact on geometry structure and transport properties of the graphene-based nanomolecule Devices

Electron transport in parallel interacting artificial molecules

Ψ k newsletter ab initio (from electronic structure) calculation of complex processes in materials (2007).

Theoretical investigation of metal-molecule interface with terminal group

Ab-initio calculations (2005).

Multigrid Simulation Method for Quantum Transport in Molecular Electronic Devices

Electron Conductance of Thiophene Dimers with Different Torsional Angles

Similar Documents

Electron Transport Investigation of Thiophene Oligomers Based Molecular Wires

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

Molecular conductance from ab initio calculations: self energies and absorbing boundary conditions (2006).

Effects of electrode contact on geometry structure and transport properties of the graphene-based nanomolecule Devices

Electron transport in parallel interacting artificial molecules

Ψ k newsletter ab initio (from electronic structure) calculation of complex processes in materials (2007).

Theoretical investigation of metal-molecule interface with terminal group

Ab-initio calculations (2005).

Multigrid Simulation Method for Quantum Transport in Molecular Electronic Devices

Electron Conductance of Thiophene Dimers with Different Torsional Angles