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Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes

The Fe-based spin-crossover (SCO) complexes, especially the ligand-driven light-induced spin-change (LD-LISC) systems with high spin-transition temperature, are considered as the most promising building blocks for designing molecular spintronic devices due to their bistability between the high-spin...

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Detalles Bibliográficos
Autores principales: Li, Feifei, Huang, Jing, Hu, Yujie, Li, Qunxiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9063550/
https://www.ncbi.nlm.nih.gov/pubmed/35515830
http://dx.doi.org/10.1039/c9ra01420a
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author Li, Feifei
Huang, Jing
Hu, Yujie
Li, Qunxiang
author_facet Li, Feifei
Huang, Jing
Hu, Yujie
Li, Qunxiang
author_sort Li, Feifei
collection PubMed
description The Fe-based spin-crossover (SCO) complexes, especially the ligand-driven light-induced spin-change (LD-LISC) systems with high spin-transition temperature, are considered as the most promising building blocks for designing molecular spintronic devices due to their bistability between the high-spin (HS) and low-spin (LS) states. Here, we explore the transport properties of Fe(stpy)(4)(NCS)(2) LD-LISC SCO complexes with the trans and cis configurations sandwiched between Au electrodes by performing extensive density functional theory calculations combined with the non-equilibrium Green's function method. As for the trans configuration, the current through the molecular junction with the HS state is significantly larger than that of the LS state, which indicates that this Fe-based LD-LISC SCO complex with the trans configuration could act as a molecular switch when the spin transition is triggered by external stimuli. Remarkably, we observe the nearly perfect spin-filtering effect and obvious negative differential resistance feature in the Fe(stpy)(4)(NCX)(2) junctions with the trans and cis configurations, which is attributed by the dramatically different electronic structures of two spin channels and the bias-dependent transmission spectra, respectively. These obtained theoretical findings suggest that the examined Fe-based LD-LISC SCO complexes hold great potential in molecular spintronics.
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spelling pubmed-90635502022-05-04 Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes Li, Feifei Huang, Jing Hu, Yujie Li, Qunxiang RSC Adv Chemistry The Fe-based spin-crossover (SCO) complexes, especially the ligand-driven light-induced spin-change (LD-LISC) systems with high spin-transition temperature, are considered as the most promising building blocks for designing molecular spintronic devices due to their bistability between the high-spin (HS) and low-spin (LS) states. Here, we explore the transport properties of Fe(stpy)(4)(NCS)(2) LD-LISC SCO complexes with the trans and cis configurations sandwiched between Au electrodes by performing extensive density functional theory calculations combined with the non-equilibrium Green's function method. As for the trans configuration, the current through the molecular junction with the HS state is significantly larger than that of the LS state, which indicates that this Fe-based LD-LISC SCO complex with the trans configuration could act as a molecular switch when the spin transition is triggered by external stimuli. Remarkably, we observe the nearly perfect spin-filtering effect and obvious negative differential resistance feature in the Fe(stpy)(4)(NCX)(2) junctions with the trans and cis configurations, which is attributed by the dramatically different electronic structures of two spin channels and the bias-dependent transmission spectra, respectively. These obtained theoretical findings suggest that the examined Fe-based LD-LISC SCO complexes hold great potential in molecular spintronics. The Royal Society of Chemistry 2019-04-23 /pmc/articles/PMC9063550/ /pubmed/35515830 http://dx.doi.org/10.1039/c9ra01420a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Li, Feifei
Huang, Jing
Hu, Yujie
Li, Qunxiang
Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes
title Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes
title_full Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes
title_fullStr Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes
title_full_unstemmed Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes
title_short Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes
title_sort transport property of ligand-driven light-induced spin-change fe-based spin crossover complexes
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9063550/
https://www.ncbi.nlm.nih.gov/pubmed/35515830
http://dx.doi.org/10.1039/c9ra01420a
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