ffadd3fec6ac32061d0c2e50ad7d617c pmc_10745510.pdf 8b9a9ad915585341a09d0e11d7daf4b1e7642e5b pmc_10745510.pdf 68259f6280fd24d5d4011ef9f3943880f636f626c4d30cb22bd4123b5b3fd3cb pmc_10745510.pdf Title: Mechanistic Insights into Electronic Current Flow through Quinone Devices Subject: Molecular switches based on functionalized graphene nanoribbons (GNRs) are of great interest in the development of nanoelectronics. In experiment, it was found that a significant difference in the conductance of an anthraquinone derivative can be achieved by altering the pH value of the environment. Building on this, in this work we investigate the underlying mechanism behind this effect and propose a general design principle for a pH based GNR-based switch. The electronic structure of the investigated systems is calculated using density functional theory and the transport properties at the quasi-stationary limit are described using nonequilibrium Green's function and the Landauer formalism. This approach enables the examination of the local and the global transport through the system. The electrons are shown to flow along the edges of the GNRs. The central carbonyl groups allow for tunable transport through control of the oxidation state via the pH environment. Finally, we also test different types of GNRs (zigzag vs. armchair) to determine which platform provides the best transport switchability. Keywords: non-equilibrium Green's function; Landauer formula; quinones; local currents; graphene nanoribbons; nanoelectronics Author: Lawrence Conrad; Isaac Alcón; Jean Christophe Tremblay; Beate Paulus Creator: LaTeX with hyperref Producer: pdfTeX-1.40.21 CreationDate: Tue Dec 5 14:21:42 2023 CET ModDate: Tue Dec 5 14:30:30 2023 CET Custom Metadata: no Metadata Stream: no Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 15 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 3678674 bytes Optimized: no PDF version: 1.7 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- NPCPUD+URWPalladioL-Bold Type 1 Custom yes yes no 10 0 RDACDC+URWPalladioL-Roma Type 1 Custom yes yes no 15 0 EGNYVA+URWPalladioL-Ital Type 1 Custom yes yes no 19 0 NPLVPL+TimesNewRomanPS-BoldItalicMT Type 1C WinAnsi yes yes no 37 0 SOSTRQ+CMR10 Type 1 Builtin yes yes no 59 0 ZVLYGR+CMSY10 Type 1 Builtin yes yes no 63 0 HAEWXO+CMEX10 Type 1 Builtin yes yes no 71 0 EYWMDY+PazoMath-Italic Type 1 Builtin yes yes no 75 0 DYQILO+PazoMath Type 1 Builtin yes yes no 79 0 RLYTRW+CMMI10 Type 1 Builtin yes yes no 83 0 Jhove (Rel. 1.28.0, 2023-05-18) Date: 2025-02-17 17:01:24 CET RepresentationInformation: pmc_10745510.pdf ReportingModule: PDF-hul, Rel. 1.12.4 (2023-03-16) LastModified: 2025-02-08 03:11:18 CET Size: 3678674 Format: PDF Version: 1.7 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf PDFMetadata: Objects: 349 FreeObjects: 1 IncrementalUpdates: 0 DocumentCatalog: PageLayout: SinglePage PageMode: UseNone Outlines: Item: Title: Introduction Destination: section.1 Item: Title: Methods Destination: section.2 Children: Item: Title: Models Destination: subsection.2.1 Item: Title: Computational Details Destination: subsection.2.2 Item: Title: Results and Discussion Destination: section.3 Children: Item: Title: Devices Based on Zigzag Graphene Nanoribbons Destination: subsection.3.1 Item: Title: Devices Based on Armchair Graphene Nanoribbons Destination: subsection.3.2 Item: Title: Conclusions Destination: section.4 Item: Title: References Destination: section.5 Info: Title: Mechanistic Insights into Electronic Current Flow through Quinone Devices Author: Lawrence Conrad; Isaac Alcón; Jean Christophe Tremblay; Beate Paulus Subject: Molecular switches based on functionalized graphene nanoribbons (GNRs) are of great interest in the development of nanoelectronics. In experiment, it was found that a significant difference in the conductance of an anthraquinone derivative can be achieved by altering the pH value of the environment. Building on this, in this work we investigate the underlying mechanism behind this effect and propose a general design principle for a pH based GNR-based switch. The electronic structure of the investigated systems is calculated using density functional theory and the transport properties at the quasi-stationary limit are described using nonequilibrium Green's function and the Landauer formalism. This approach enables the examination of the local and the global transport through the system. The electrons are shown to flow along the edges of the GNRs. The central carbonyl groups allow for tunable transport through control of the oxidation state via the pH environment. Finally, we also test different types of GNRs (zigzag vs. armchair) to determine which platform provides the best transport switchability. 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