How to Fabricate a Surface-Grafted Polythiophene on H‑Si(100)2×1 Surface via Self-Assembling and in Situ Surface Polymerization: A Theoretical Guide

How to Fabricate a Surface-Grafted Polythiophene on H‑Si(100)2×1 Surface via Self-Assembling and in Situ Surface Polymerization: A Theoretical Guide
Title:
How to Fabricate a Surface-Grafted Polythiophene on H‑Si(100)2×1 Surface via Self-Assembling and in Situ Surface Polymerization: A Theoretical Guide
Other Titles:
Journal of Physical Chemistry C
Publication Date:
27 October 2016
Citation:
J. Phys. Chem. C 2016, 120, 44, 25612–25619
Abstract:
Based on density functional theory calculations, we have studied the self-assembled growth of thiophene substituted alkenes, [H2C═CH-(CH2)n-thiophene] on hydrogen-terminated H-Si(100)2×1 and H-Ge(100)2×1 surfaces into aligned one-dimensional (1D) molecular arrays which are chemically bonded to the surfaces via the alkane chain. The thiophene rings at the top end of the molecular arrays are situated side by side and can undergo an in situ polymerization reaction into polythiophene once radicals are introduced to the thiophene rings, thereby forming polyalkylthiophene-Si/Ge(100)2×1 surface-grafted polymers. Like most of conductive polymers, these surface single polymer chains exhibit semiconducting character and can be made conductive either by p-doping or by applying an external electric field. More importantly, both surface-grafted polymers and substrates retain their electrical properties, and the polythiophene chains are the sole conductive channels in the structures. Our findings put forth a new way to fabricate conductive polymeric molecular wires on traditional semiconducting substrates, and could find potential application in nanoelectronic devices.
License type:
PublisherCopyrights
Funding Info:
This work is supported by the NSFC (21525311 and 21373045), NSF of Jiangsu (BK20130016), SRFDP (20130092110029), and the Scientific Research Foundation of Graduate School of Southeast University (YBJJ1563) in China. The authors thank the computational resources at the SEU and National Supercomputing Center in Tianjin.
Description:
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.6b08389
ISSN:
1932-7447
1932-7455
Files uploaded:

File Size Format Action
2016-jpcc120-25612.pdf 1.14 MB PDF Open