Home > Research > Publications & Outputs > Quantum theory of electron transport in molecul...

Associated organisational unit

Electronic data

  • 2020AlqahtaniPhD

    Final published version, 18.4 MB, PDF document

    Available under license: CC BY-NC-ND: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License

Text available via DOI:

View graph of relations

Quantum theory of electron transport in molecular nanostructures

Research output: ThesisDoctoral Thesis

Published

Standard

Quantum theory of electron transport in molecular nanostructures. / Alqahtani, Jehan.

Lancaster University, 2020. 112 p.

Research output: ThesisDoctoral Thesis

Harvard

APA

Vancouver

Author

Bibtex

@phdthesis{f6e3a9f077224bfc8ddb45670cc1a501,
title = "Quantum theory of electron transport in molecular nanostructures",
abstract = "This thesis addresses the fundamental aspects of controlling transport through organic molecules by presenting a series of studies in the electronic properties of molecular junctions.The exploration and understanding of the electronic characteristics of single molecules connected to electrodes is an essential part in the application of electronics. Here, Iimplemented transport calculations based on the Landauer formula combined with Kohn–Sham orbitals extracted from density functional theory (DFT). Chapter 4 elucidates the validity of a{\textquoteleft}curly arrow rule{\textquoteright}, which has been used widely by chemists and physicists to predict the electronic properties of molecular junctions. Anthraquinone is found to break this rule in the case of meta connectivity to electrodes. This is significant, because changing the redox state of meta-connected dihydroxyanthracene to meta-connected anthraquinone, increases the conductance by a couple of orders of magnitude, due to the transition from constructive todestructive QI, which can help in the design of the QI based single-molecule switches such as data storage elements. Finally, chapter 5 presents a theoretical investigation of electrontransport through dimethyldihydropyrene (DHP) and Cyclophanediene (CPD) systems focusseson changes in the conductance as a consequence of photochemical stimuli. These moleculescould be exploited in the function of electronic devices, when responding to external stimuli",
keywords = "ELECTRONIC TRANSPORT, quantum, conductance",
author = "Jehan Alqahtani",
year = "2020",
month = aug,
day = "18",
doi = "10.17635/lancaster/thesis/1064",
language = "English",
publisher = "Lancaster University",
school = "Lancaster University",

}

RIS

TY - THES

T1 - Quantum theory of electron transport in molecular nanostructures

AU - Alqahtani, Jehan

PY - 2020/8/18

Y1 - 2020/8/18

N2 - This thesis addresses the fundamental aspects of controlling transport through organic molecules by presenting a series of studies in the electronic properties of molecular junctions.The exploration and understanding of the electronic characteristics of single molecules connected to electrodes is an essential part in the application of electronics. Here, Iimplemented transport calculations based on the Landauer formula combined with Kohn–Sham orbitals extracted from density functional theory (DFT). Chapter 4 elucidates the validity of a‘curly arrow rule’, which has been used widely by chemists and physicists to predict the electronic properties of molecular junctions. Anthraquinone is found to break this rule in the case of meta connectivity to electrodes. This is significant, because changing the redox state of meta-connected dihydroxyanthracene to meta-connected anthraquinone, increases the conductance by a couple of orders of magnitude, due to the transition from constructive todestructive QI, which can help in the design of the QI based single-molecule switches such as data storage elements. Finally, chapter 5 presents a theoretical investigation of electrontransport through dimethyldihydropyrene (DHP) and Cyclophanediene (CPD) systems focusseson changes in the conductance as a consequence of photochemical stimuli. These moleculescould be exploited in the function of electronic devices, when responding to external stimuli

AB - This thesis addresses the fundamental aspects of controlling transport through organic molecules by presenting a series of studies in the electronic properties of molecular junctions.The exploration and understanding of the electronic characteristics of single molecules connected to electrodes is an essential part in the application of electronics. Here, Iimplemented transport calculations based on the Landauer formula combined with Kohn–Sham orbitals extracted from density functional theory (DFT). Chapter 4 elucidates the validity of a‘curly arrow rule’, which has been used widely by chemists and physicists to predict the electronic properties of molecular junctions. Anthraquinone is found to break this rule in the case of meta connectivity to electrodes. This is significant, because changing the redox state of meta-connected dihydroxyanthracene to meta-connected anthraquinone, increases the conductance by a couple of orders of magnitude, due to the transition from constructive todestructive QI, which can help in the design of the QI based single-molecule switches such as data storage elements. Finally, chapter 5 presents a theoretical investigation of electrontransport through dimethyldihydropyrene (DHP) and Cyclophanediene (CPD) systems focusseson changes in the conductance as a consequence of photochemical stimuli. These moleculescould be exploited in the function of electronic devices, when responding to external stimuli

KW - ELECTRONIC TRANSPORT

KW - quantum

KW - conductance

U2 - 10.17635/lancaster/thesis/1064

DO - 10.17635/lancaster/thesis/1064

M3 - Doctoral Thesis

PB - Lancaster University

ER -