Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction

Abstract Large negative differential conductance (NDC) at lower bias regime is a very desirable functional property for single molecular device. Due to the non-conjugated segment separating two conjugated branches, the single thiolated arylethynylene molecule with 9,10-dihydroanthracene core (denote...

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Autores principales:	Zong-Liang Li, Xiao-Hua Yi, Ran Liu, Jun-Jie Bi, Huan-Yan Fu, Guang-Ping Zhang, Yu-Zhi Song, Chuan-Kui Wang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/fe071bf0619e473bba52ea5732d4665d
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spelling	oai:doaj.org-article:fe071bf0619e473bba52ea5732d4665d2021-12-02T16:06:48ZEffect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction10.1038/s41598-017-04465-32045-2322https://doaj.org/article/fe071bf0619e473bba52ea5732d4665d2017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-04465-3https://doaj.org/toc/2045-2322Abstract Large negative differential conductance (NDC) at lower bias regime is a very desirable functional property for single molecular device. Due to the non-conjugated segment separating two conjugated branches, the single thiolated arylethynylene molecule with 9,10-dihydroanthracene core (denoted as TADHA) presents excellent NDC behavior in lower bias regime. Based on the ab initio calculation and non-equilibrium Green’s function formalism, the NDC behavior of TADHA molecular device and the H2O-molecule-adsorption effects are studied systematically. The numerical results show that the NDC behavior of TADHA molecular junction originates from the Stark effect of the applied bias which splits the degeneration of the highest occupied molecular orbital (HOMO) and HOMO-1. The H2O molecule adsorbed on the terminal sulphur atom strongly suppresses the conductance of TADHA molecular device and destroys the NDC behavior in the lower bias regime. Single or separated H2O molecules adsorbed on the backbone of TADHA molecule can depress the energy levels of molecular orbitals, but have little effects on the NDC behavior of the TADHA molecular junction. Aggregate of several H2O molecules adsorbed on one branch of TADHA molecule can dramatically enhance the conductance and NDC behavior of the molecular junction, and result in rectifier behavior.Zong-Liang LiXiao-Hua YiRan LiuJun-Jie BiHuan-Yan FuGuang-Ping ZhangYu-Zhi SongChuan-Kui WangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Zong-Liang Li Xiao-Hua Yi Ran Liu Jun-Jie Bi Huan-Yan Fu Guang-Ping Zhang Yu-Zhi Song Chuan-Kui Wang Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction
description	Abstract Large negative differential conductance (NDC) at lower bias regime is a very desirable functional property for single molecular device. Due to the non-conjugated segment separating two conjugated branches, the single thiolated arylethynylene molecule with 9,10-dihydroanthracene core (denoted as TADHA) presents excellent NDC behavior in lower bias regime. Based on the ab initio calculation and non-equilibrium Green’s function formalism, the NDC behavior of TADHA molecular device and the H2O-molecule-adsorption effects are studied systematically. The numerical results show that the NDC behavior of TADHA molecular junction originates from the Stark effect of the applied bias which splits the degeneration of the highest occupied molecular orbital (HOMO) and HOMO-1. The H2O molecule adsorbed on the terminal sulphur atom strongly suppresses the conductance of TADHA molecular device and destroys the NDC behavior in the lower bias regime. Single or separated H2O molecules adsorbed on the backbone of TADHA molecule can depress the energy levels of molecular orbitals, but have little effects on the NDC behavior of the TADHA molecular junction. Aggregate of several H2O molecules adsorbed on one branch of TADHA molecule can dramatically enhance the conductance and NDC behavior of the molecular junction, and result in rectifier behavior.
format	article
author	Zong-Liang Li Xiao-Hua Yi Ran Liu Jun-Jie Bi Huan-Yan Fu Guang-Ping Zhang Yu-Zhi Song Chuan-Kui Wang
author_facet	Zong-Liang Li Xiao-Hua Yi Ran Liu Jun-Jie Bi Huan-Yan Fu Guang-Ping Zhang Yu-Zhi Song Chuan-Kui Wang
author_sort	Zong-Liang Li
title	Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction
title_short	Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction
title_full	Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction
title_fullStr	Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction
title_full_unstemmed	Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction
title_sort	effect of h2o adsorption on negative differential conductance behavior of single junction
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/fe071bf0619e473bba52ea5732d4665d
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_version_	1718384881089642496

Effect of H2O Adsorption on Negative Differential Conductance Behavior of Single Junction

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