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Title: Theoretical investigation on structure and electronic properties of Si-bridged π-conjugated systems

Density functional theory calculations were performed on silylene-bridged cyclic tri- and tetrathienylenes, 1b and 2b, respectively. The results show that in comparison to their respective unbridged counterparts 1a and 2a, 1b and 2b have lower LUMO energies but similar reorganization energies for single electron transfer between 1b,2b and their respective radical anions 1b{sup •–},2b{sup •–}. The observations suggest that silylene bridging of π-conjugated systems can serve as a novel strategy for designing materials of n-type organic semiconductor.
Authors:
; ;  [1] ;  [2] ; ; ;  [1]
  1. Department of Applied Chemistry, Graduate School of Engineering, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531 (Japan)
  2. (RIMED), Osaka Prefecture University, 1-"1Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531 (Japan)
Publication Date:
OSTI Identifier:
22499167
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 74 ATOMIC AND MOLECULAR PHYSICS; ANIONS; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; ELECTRON TRANSFER; ELECTRONIC STRUCTURE; ORGANIC SEMICONDUCTORS; RADICALS; SILICON