Sohail, Billal S. (2022) Computational characterisation of donor-acceptor molecules at metal-organic interfaces. PhD thesis, University of Warwick.

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Abstract

In the field of organic electronics, the interface between metal substrate and (sub)monolayer organic material is of crucial interest as it determines the functionality and efficiency of organic-electronic technologies such as organic light emitting diodes (OLED), organic field effect transistors (OFET) and organic photovoltaics (OPV). In an effort to support this burgeoning multi-disciplinary field, this work aims to identify and understand structure-to-property relationships of a variety of hybrid interfaces. Utilising state-of-the-art computation, theoretical calculations at the Density Functional Theory level are presented and compared to both qualitative and quantitative experimental benchmarks - where possible. The systems of interest are comprised of either strong electron donor species such as alkali atoms, or organic electron acceptor molecules such as 7,7,8,8-tetracyanoquinodimethane (TCNQ) and its derivatives, adsorbed on coinage metal substrates. Information gathered by studying these systems provide general structure-to-property relationships which can be used in the context of co-adsorbed phases at metal surfaces. In particular, the influence of long range dispersion interactions and correct description of such forces which determine the adsorption geometry between substrate and adsorbate. In addition, there are many concomitant processes which arise due to adsorption such as, the “push back” effect, intrinsic dipoles and electrostatic interactions. The implications of such effects can influence structural rearrangement which ultimately impact the energy level alignment across the metal-organic interface. To this end, the improvement of our understanding of energy level alignment and how to exert control over it poses the greatest challenge within the field. Improvement of quantum efficiencies of the aforementioned organic electronic technologies is highly dependent upon elucidating the nature of the non-trivial metal-organic interface. Probing the electronic structure is of upmost importance as will be shown in this work utilising well-established methods.

Item Type:	Thesis (PhD)
Subjects:	Q Science > QC Physics Q Science > QD Chemistry T Technology > TK Electrical engineering. Electronics Nuclear engineering
Library of Congress Subject Headings (LCSH):	Organic electronics, Density functionals, Charge transfer, Energy levels (Quantum mechanics), Interfaces (Physical sciences)
Official Date:	October 2022
Dates:	Date Event October 2022 UNSPECIFIED
Institution:	University of Warwick
Theses Department:	Department of Chemistry
Thesis Type:	PhD
Publication Status:	Unpublished
Supervisor(s)/Advisor:	Maurer, Reinhard
Sponsors:	Engineering and Physical Sciences Research Council ; National Productivity Investment Fund
Format of File:	pdf
Extent:	xxvii, 202 pages : illustrations, charts
Language:	eng

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