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Theoretical modelling of charge-transfer of processes in nanomaterials

Research Area: Physical chemistry, spectroscopy, electrochemistry, materials science, surface chemistry

Supervisor: Prof Thomas Nann

Description: Charge-transfer processes are an essential part of many applications in the field of energy conversion. For example in natural photosynthesis or a dye sensitised solar cell, a cascade of redox mediators is employed to separate and transfer charges for conversion of solar into chemical or electrical energy [1]. It is imperative to understand the underlying charge-transfer processes and their limitations in order to find new strategies for energy conversion and to optimise existing systems. This involves a combination of electrochemical charge-transfers [2] and photo-excitation dynamics [3].

This project aims to develop models for the flux of (photo-initiated) charges in complex nanosystems, such as Quantum Dot-based solar devices and similar. The models will be tested by implementing them in a digital simulation environment (the programming language "C" will be used). Then, they will be tested by comparison with experimental spectro-electrochemical data, and improved as required. The ultimate goal of the project and of the research team is to find new concepts for solar energy conversion - especially artificial photosynthesis systems [4].

The successful candidate does not necessarily require a background in chemistry. Engineering or physics students with an interest in interdisciplinary work are encouraged to apply. The work programme is purely theoretical but applicants with an interest in electrochemical and spectroscopic methods will have the opportunity to receive training in electrochemical and spectroscopic analysis methods to complement their experimental work. Knowledge of "C" is not a pre-requisite but does help.

Methods:
- Mathematical modelling of photo-initiated charge flux.
- Programming of the mathematical models.
- Electrochemical analysis (optional).
- Spectro-electrochemical analysis (optional).

References
[1] Kamat, P.V. Quantum Dot Solar Cells. Semiconductor Nanocrystals as Light Harvesters. J. Phys. Chem. C 112, 18737-18753 (2008).
[2] Nann, T. & Heinze, J. Simulation in electrochemistry using the finite element method Part 1. The algorithm. Elctrochem. Commun. 1, 289-294 (1999).
[3] Jones, M. & Scholes, G.D. On the use of time-resolved photoluminescence as a probe of nanocrystal photoexcitation dynamics. J. Mater. Chem. 20, 3533-3538 (2010).
[4] Gust, D., Moore, T.A. & Moore, A.L. Solar Fuels via Artificial Photosynthesis. Acc. Chem. Res. 42, 1890-1898 (2009).

Funding: All students should apply for an IWRI fully-funded scholarship.

International students should also apply for an International Postgraduate Research Scholarship (IPRS) and a UniSA President's Scholarship (UPS). To be eligible for UPS, applicants must have a supervisor willing to nominate them for consideration.

Australian students should also apply for an Australian Postgraduate Award (APA) and a UniSA Australian Postgraduate Research Award (USAAPRA).

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