Modelling charge transfer in donor-acceptor molecule using TDDFT and Spintronics of main-metal organometallic chains

Summary

Two projects: (i) To identify the charge transfer mechanism in donor-bridge-acceptor molecules, whether superexchange or sequential hopping or a different mechanism, for the systems investigated (ii)  To explore the various spin-dependent transport properties of main-metal organometallic chains using nonequilibrium Green’s function theory and to identify those with interesting spintronic transport properties.  

Supervisor(s)

Professor Catherine Stampfl

Research Location

School of Physics

Program Type

PHD

Synopsis

TDDFT has been applied for investigating the detailed mechanism of charge transfer in donor-bridge-acceptor molecules (for example, J. Chem. Phys. 137, 22A512 (2012)). The purpose of this project is to extend this approach for studying bridge mediated charge transfer in organic system(s) of interest for photovoltaic applications using the Octopus real-space real-time implementation of TDDFT using equilibrium geometries produced by either GAUSSIAN or SIESTA.  The objective of these simulations is to identify the charge transfer mechanism, whether superexchange or sequential hopping or a different mechanism, for the systems investigated.   In another project, main-metal organometallic chains will be studied. These structures have drawn a lot of attention in the chemistry due to their unique physical and chemical properties. The purpose of this project is to explore the various spin-dependent transport properties of these structures using nonequilibrium Green’s function theory as implemented in the Transiesta code. The atomic structures of the molecules and electrodes should be relaxed using the SIESTA code. The objective of these calculations is to identify main-metal organometallic chains with interesting spintronic transport properties.

Additional Information

HDR Inherent Requirements

In addition to the academic requirements set out in the Science Postgraduate Handbook, you may be required to satisfy a number of inherent requirements to complete this degree. Example of inherent requirement may include:

- Confidential disclosure and registration of a disability that may hinder your performance in your degree;
- Confidential disclosure of a pre-existing or current medical condition that may hinder your performance in your degree (e.g. heart disease, pace-maker, significant immune suppression, diabetes, vertigo, etc.);
- Ability to perform independently and/or with minimal supervision;
- Ability to undertake certain physical tasks (e.g. heavy lifting);
- Ability to undertake observatory, sensory and communication tasks;
- Ability to spend time at remote sites (e.g. One Tree Island, Narrabri and Camden);
- Ability to work in confined spaces or at heights;
- Ability to operate heavy machinery (e.g. farming equipment);
- Hold or acquire an Australian driver’s licence;
- Hold a current scuba diving license;
- Hold a current Working with Children Check;
- Meet initial and ongoing immunisation requirements (e.g. Q-Fever, Vaccinia virus, Hepatitis, etc.)

You must consult with your nominated supervisor regarding any identified inherent requirements before completing your application.

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Keywords

Density functional theory calculations, nanoscience, organometallics, condensed matter physics, computational materials science

Opportunity ID

The opportunity ID for this research opportunity is: 2170

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