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Title: Understanding the conductance switching of permethyloligosilanes: A theoretical approach

Abstract

On the basis of ab initio density functional theory coupled with non-equilibrium Green’s function technique, we have presented a molecular level understanding on the stereoelectronic switching of conducting properties of oligosilane molecules. Su et al. [Nat. Chem. 7, 215–220 (2015)] demonstrated that these types of oligosilane molecules exhibit three stereoconformers which show two distinct conducting profiles. On the basis of break-junction technique, the authors show that manipulating a specific dihedral angle and thereby controlling the length of the molecular contact, it is possible to switch the conducting states minutely. However, their discussions scarce the proper energy level alignment upon which the molecule-lead tunneling amplitude depends. On the basis of electronic structure and non-equilibrium electron transport calculations, we interpret such switching behavior and thus quantify the switching parameter demonstrating how the metal-molecule contact geometry along with the electronic energy level alignment is responsible for such kind of junction process. We also provide the variation of switching parameter and the type of majority carrier with the conjugation length of the oligosilanes.

Authors:
;  [1]
  1. Department of Chemistry, Visva-Bharati University, Santiniketan 731235 (India)
Publication Date:
OSTI Identifier:
22489612
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMPLITUDES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ELECTRONS; ENERGY LEVELS; MOLECULES; TUNNEL EFFECT

Citation Formats

Pramanik, Anup, and Sarkar, Pranab. Understanding the conductance switching of permethyloligosilanes: A theoretical approach. United States: N. p., 2015. Web. doi:10.1063/1.4931400.
Pramanik, Anup, & Sarkar, Pranab. Understanding the conductance switching of permethyloligosilanes: A theoretical approach. United States. https://doi.org/10.1063/1.4931400
Pramanik, Anup, and Sarkar, Pranab. 2015. "Understanding the conductance switching of permethyloligosilanes: A theoretical approach". United States. https://doi.org/10.1063/1.4931400.
@article{osti_22489612,
title = {Understanding the conductance switching of permethyloligosilanes: A theoretical approach},
author = {Pramanik, Anup and Sarkar, Pranab},
abstractNote = {On the basis of ab initio density functional theory coupled with non-equilibrium Green’s function technique, we have presented a molecular level understanding on the stereoelectronic switching of conducting properties of oligosilane molecules. Su et al. [Nat. Chem. 7, 215–220 (2015)] demonstrated that these types of oligosilane molecules exhibit three stereoconformers which show two distinct conducting profiles. On the basis of break-junction technique, the authors show that manipulating a specific dihedral angle and thereby controlling the length of the molecular contact, it is possible to switch the conducting states minutely. However, their discussions scarce the proper energy level alignment upon which the molecule-lead tunneling amplitude depends. On the basis of electronic structure and non-equilibrium electron transport calculations, we interpret such switching behavior and thus quantify the switching parameter demonstrating how the metal-molecule contact geometry along with the electronic energy level alignment is responsible for such kind of junction process. We also provide the variation of switching parameter and the type of majority carrier with the conjugation length of the oligosilanes.},
doi = {10.1063/1.4931400},
url = {https://www.osti.gov/biblio/22489612}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 11,
volume = 143,
place = {United States},
year = {Mon Sep 21 00:00:00 EDT 2015},
month = {Mon Sep 21 00:00:00 EDT 2015}
}